[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate

C93H93N21O21S4 — CID 91107275

About [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate

[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate (PubChem CID 91107275) has the molecular formula C93H93N21O21S4 and a molecular weight of 1969.16 g/mol. Its IUPAC name is [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate
• PubChem CID: 91107275
• Molecular Formula: C93H93N21O21S4
• Molecular Weight: 1969.16 g/mol
• Exact Mass: 1967.57
• IUPAC Name: [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate
• SMILES: CCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1cc(NC(=O)c2ccccc2NS(C)(=O)=O)c(O)c2c1NC(=O)CC2(C)C.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1OC(=O)N(C)C.[C-]#[N+]c1c(OC(=O)N(c2ccccc2)c2ccccc2)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1[N+]#[C-]
• InChI: InChI=1S/C27H19N7O4S.C27H33N3O6S.C22H26N4O7S.C17H15N7O4S/c1-28-22-23(38-27(35)33(20-13-6-4-7-14-20)21-15-8-5-9-16-21)26-31-30-24(34(26)25(22)29-2)18-11-10-12-19(17-18)32-39(3,36)37;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-22(2)11-16(27)24-18-15(33-21(30)26(3)4)10-14(19(28)17(18)22)23-20(29)12-8-6-7-9-13(12)25-34(5,31)32;1-19-13-12(9-18)15-21-20-14(24(15)16(13)28-17(25)23(2)3)10-6-5-7-11(8-10)22-29(4,26)27/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27);5-8,21-22H,2-4H3
• InChIKey: ANMQDNSVMXGXQP-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 542.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1969.16
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_OC_no_alk_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?

The IUPAC name of [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate (CID 91107275) is [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?

The canonical SMILES for [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate is CCS(=O)(=O)Nc1cccc2c(O)c(NC(=O)C(C)C)cc(Oc3ccc(NC(=O)CC(C)C)cc3)c12.CN(C)C(=O)Oc1cc(NC(=O)c2ccccc2NS(C)(=O)=O)c(O)c2c1NC(=O)CC2(C)C.[C-]#[N+]c1c(C#N)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1OC(=O)N(C)C.[C-]#[N+]c1c(OC(=O)N(c2ccccc2)c2ccccc2)c2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)n2c1[N+]#[C-].

What is the InChIKey of [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?

The InChIKey is ANMQDNSVMXGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O4S.C27H33N3O6S.C22H26N4O7S.C17H15N7O4S/c1-28-22-23(38-27(35)33(20-13-6-4-7-14-20)21-15-8-5-9-16-21)26-31-30-24(34(26)25(22)29-2)18-11-10-12-19(17-18)32-39(3,36)37;1-6-37(34,35)30-21-9-7-8-20-25(21)23(15-22(26(20)32)29-27(33)17(4)5)36-19-12-10-18(11-13-19)28-24(31)14-16(2)3;1-22(2)11-16(27)24-18-15(33-21(30)26(3)4)10-14(19(28)17(18)22)23-20(29)12-8-6-7-9-13(12)25-34(5,31)32;1-19-13-12(9-18)15-21-20-14(24(15)16(13)28-17(25)23(2)3)10-6-5-7-11(8-10)22-29(4,26)27/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27);5-8,21-22H,2-4H3.

What are the key properties of [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate?

[7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate has a molecular weight of 1969.16 g/mol, XLogP of 16.70, 25 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [7-cyano-6-isocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-5-yl] N,N-dimethylcarbamate;[5,6-diisocyano-3-[3-(methanesulfonamido)phenyl]-1H-pyrrolo[2,1-c][1,2,4]triazol-7-yl] N,N-diphenylcarbamate;N-[4-[8-(ethylsulfonylamino)-4-hydroxy-3-(2-methylpropanoylamino)naphthalen-1-yl]oxyphenyl]-3-methylbutanamide;[5-hydroxy-6-[[2-(methanesulfonamido)benzoyl]amino]-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-8-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 91107275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).