[3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide

C119H115ClN20O25S5 — CID 160848260

About [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide

[3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide (PubChem CID 160848260) has the molecular formula C119H115ClN20O25S5 and a molecular weight of 2421.13 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide
• PubChem CID: 160848260
• Molecular Formula: C119H115ClN20O25S5
• Molecular Weight: 2421.13 g/mol
• Exact Mass: 2418.66
• IUPAC Name: [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide
• 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.COC(=O)Oc1[nH]c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c1-c1ccc(Cl)cc1.Cc1cccc(Oc2nc(-c3ccccc3)[nH]c2-c2ccccc2NS(C)(=O)=O)c1.[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.C23H21N3O3S.C22H26N4O7S.C20H16ClN3O5S/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;1-16-9-8-12-18(15-16)29-23-21(24-22(25-23)17-10-4-3-5-11-17)19-13-6-7-14-20(19)26-30(2,27)28;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;1-28-20(25)29-19-17(12-3-7-14(21)8-4-12)16(11-22)18(23-19)13-5-9-15(10-6-13)24-30(2,26)27/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);3-15,26H,1-2H3,(H,24,25);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27);3-10,23-24H,1-2H3
• InChIKey: SIXROKXDDYMEEX-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 610.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2421.13
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

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 [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide?

The IUPAC name of [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide (CID 160848260) is [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide.

What is the SMILES notation for [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide?

The canonical SMILES for [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide 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.COC(=O)Oc1[nH]c(-c2ccc(NS(C)(=O)=O)cc2)c(C#N)c1-c1ccc(Cl)cc1.Cc1cccc(Oc2nc(-c3ccccc3)[nH]c2-c2ccccc2NS(C)(=O)=O)c1.[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 [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide?

The InChIKey is SIXROKXDDYMEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N7O4S.C27H33N3O6S.C23H21N3O3S.C22H26N4O7S.C20H16ClN3O5S/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;1-16-9-8-12-18(15-16)29-23-21(24-22(25-23)17-10-4-3-5-11-17)19-13-6-7-14-20(19)26-30(2,27)28;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;1-28-20(25)29-19-17(12-3-7-14(21)8-4-12)16(11-22)18(23-19)13-5-9-15(10-6-13)24-30(2,26)27/h4-17,31-32H,3H3;7-13,15-17,30,32H,6,14H2,1-5H3,(H,28,31)(H,29,33);3-15,26H,1-2H3,(H,24,25);6-10,25,28H,11H2,1-5H3,(H,23,29)(H,24,27);3-10,23-24H,1-2H3.

What are the key properties of [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide?

[3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 2421.13 g/mol, XLogP of 24.12, 32 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-chlorophenyl)-4-cyano-5-[4-(methanesulfonamido)phenyl]-1H-pyrrol-2-yl] methyl carbonate;[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;N-[2-[4-(3-methylphenoxy)-2-phenyl-1H-imidazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 160848260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).