6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

C119H152Cl6N18O30S6 — CID 161462467

About 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide

6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (PubChem CID 161462467) has the molecular formula C119H152Cl6N18O30S6 and a molecular weight of 2719.74 g/mol. Its IUPAC name is 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• PubChem CID: 161462467
• Molecular Formula: C119H152Cl6N18O30S6
• Molecular Weight: 2719.74 g/mol
• Exact Mass: 2714.74
• IUPAC Name: 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
• SMILES: CCC1(CNc2c(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)CCC1.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(CC3CCCCC3)C(C)(C)C)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCC3)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCCC34CCCC4)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCCCC3)c(=O)c2=O)c1O
• InChI: InChI=1S/C24H34ClN3O5S.C22H28ClN3O5S.2C19H24ClN3O5S.C18H22ClN3O5S.C17H20ClN3O5S/c1-24(2,3)17(13-14-9-7-6-8-10-14)27-19-18(21(30)22(19)31)26-16-12-11-15(25)23(20(16)29)34(32,33)28(4)5;1-26(2)32(30,31)21-13(23)8-9-14(18(21)27)24-16-17(20(29)19(16)28)25-15-7-3-4-10-22(15)11-5-6-12-22;1-23(2)29(27,28)19-12(20)9-10-13(16(19)24)22-15-14(17(25)18(15)26)21-11-7-5-3-4-6-8-11;1-4-19(8-5-9-19)10-21-13-14(17(26)16(13)25)22-12-7-6-11(20)18(15(12)24)29(27,28)23(2)3;1-22(2)28(26,27)18-11(19)8-9-12(15(18)23)21-14-13(16(24)17(14)25)20-10-6-4-3-5-7-10;1-21(2)27(25,26)17-10(18)7-8-11(14(17)22)20-13-12(15(23)16(13)24)19-9-5-3-4-6-9/h11-12,14,17,26-27,29H,6-10,13H2,1-5H3;8-9,15,24-25,27H,3-7,10-12H2,1-2H3;9-11,21-22,24H,3-8H2,1-2H3;6-7,21-22,24H,4-5,8-10H2,1-3H3;8-10,20-21,23H,3-7H2,1-2H3;7-9,19-20,22H,3-6H2,1-2H3
• InChIKey: WBZNOQGMESXPIN-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 694.86 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 42
• Rotatable Bonds: 40
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2719.74
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The IUPAC name of 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide (CID 161462467) is 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide.

What is the SMILES notation for 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The canonical SMILES for 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is CCC1(CNc2c(Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3O)c(=O)c2=O)CCC1.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC(CC3CCCCC3)C(C)(C)C)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCC3)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCCC34CCCC4)c(=O)c2=O)c1O.CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2c(NC3CCCCCC3)c(=O)c2=O)c1O.

What is the InChIKey of 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

The InChIKey is WBZNOQGMESXPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN3O5S.C22H28ClN3O5S.2C19H24ClN3O5S.C18H22ClN3O5S.C17H20ClN3O5S/c1-24(2,3)17(13-14-9-7-6-8-10-14)27-19-18(21(30)22(19)31)26-16-12-11-15(25)23(20(16)29)34(32,33)28(4)5;1-26(2)32(30,31)21-13(23)8-9-14(18(21)27)24-16-17(20(29)19(16)28)25-15-7-3-4-10-22(15)11-5-6-12-22;1-23(2)29(27,28)19-12(20)9-10-13(16(19)24)22-15-14(17(25)18(15)26)21-11-7-5-3-4-6-8-11;1-4-19(8-5-9-19)10-21-13-14(17(26)16(13)25)22-12-7-6-11(20)18(15(12)24)29(27,28)23(2)3;1-22(2)28(26,27)18-11(19)8-9-12(15(18)23)21-14-13(16(24)17(14)25)20-10-6-4-3-5-7-10;1-21(2)27(25,26)17-10(18)7-8-11(14(17)22)20-13-12(15(23)16(13)24)19-9-5-3-4-6-9/h11-12,14,17,26-27,29H,6-10,13H2,1-5H3;8-9,15,24-25,27H,3-7,10-12H2,1-2H3;9-11,21-22,24H,3-8H2,1-2H3;6-7,21-22,24H,4-5,8-10H2,1-3H3;8-10,20-21,23H,3-7H2,1-2H3;7-9,19-20,22H,3-6H2,1-2H3.

What are the key properties of 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide?

6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide has a molecular weight of 2719.74 g/mol, XLogP of 17.75, 40 rotatable bonds, 18 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-3-[[2-(cycloheptylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclohexylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-cyclohexyl-3,3-dimethylbutan-2-yl)amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[3,4-dioxo-2-(spiro[4.5]decan-10-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide;6-chloro-3-[[2-[(1-ethylcyclobutyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 161462467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).