N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide

C31H29N7O5S2 — CID 151357262

IUPACN-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](NS(=O)(=O)c4ccccc4S(C)(=O)=O)c4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H29N7O5S2/c1-20-16-22(38-15-14-32-19-38)17-24-29(20)36-30(35-24)28-23(12-13-33-31(28)39)34-18-25(21-8-4-3-5-9-21)37-45(42,43)27-11-7-6-10-26(27)44(2,40)41/h3-17,19,25,37H,18H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1
InChIKeyONSQKETWTOYSEK-RUZDIDTESA-N
MW643.75 g/mol
LogP3.95
Rot. Bonds10

About N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide

N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide (PubChem CID 151357262) has the molecular formula C31H29N7O5S2 and a molecular weight of 643.75 g/mol. Its IUPAC name is N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide
PubChem CID151357262
Molecular FormulaC31H29N7O5S2
Molecular Weight643.75 g/mol
Exact Mass643.17
IUPAC NameN-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](NS(=O)(=O)c4ccccc4S(C)(=O)=O)c4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C31H29N7O5S2/c1-20-16-22(38-15-14-32-19-38)17-24-29(20)36-30(35-24)28-23(12-13-33-31(28)39)34-18-25(21-8-4-3-5-9-21)37-45(42,43)27-11-7-6-10-26(27)44(2,40)41/h3-17,19,25,37H,18H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1
InChIKeyONSQKETWTOYSEK-RUZDIDTESA-N
XLogP3.95
TPSA171.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.75
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide (CID 151357262) is N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NC[C@@H](NS(=O)(=O)c4ccccc4S(C)(=O)=O)c4ccccc4)cc[nH]c3=O)nc12.
What is the InChIKey of N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide?
The InChIKey is ONSQKETWTOYSEK-RUZDIDTESA-N. The full InChI is InChI=1S/C31H29N7O5S2/c1-20-16-22(38-15-14-32-19-38)17-24-29(20)36-30(35-24)28-23(12-13-33-31(28)39)34-18-25(21-8-4-3-5-9-21)37-45(42,43)27-11-7-6-10-26(27)44(2,40)41/h3-17,19,25,37H,18H2,1-2H3,(H,35,36)(H2,33,34,39)/t25-/m1/s1.
What are the key properties of N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide?
N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide has a molecular weight of 643.75 g/mol, XLogP of 3.95, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 151357262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).