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

C30H27N7O3S — CID 135681930

IUPACN-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(NS(=O)(=O)c4ccccc4)c4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C30H27N7O3S/c1-20-16-22(37-15-14-31-19-37)17-25-28(20)35-29(34-25)27-24(12-13-32-30(27)38)33-18-26(21-8-4-2-5-9-21)36-41(39,40)23-10-6-3-7-11-23/h2-17,19,26,36H,18H2,1H3,(H,34,35)(H2,32,33,38)
InChIKeyKKRYSASMXUROSL-UHFFFAOYSA-N
MW565.66 g/mol
LogP4.54
Rot. Bonds9

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

N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide (PubChem CID 135681930) has the molecular formula C30H27N7O3S and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide
PubChem CID135681930
Molecular FormulaC30H27N7O3S
Molecular Weight565.66 g/mol
Exact Mass565.19
IUPAC NameN-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(NS(=O)(=O)c4ccccc4)c4ccccc4)cc[nH]c3=O)nc12
InChIInChI=1S/C30H27N7O3S/c1-20-16-22(37-15-14-31-19-37)17-25-28(20)35-29(34-25)27-24(12-13-32-30(27)38)33-18-26(21-8-4-2-5-9-21)36-41(39,40)23-10-6-3-7-11-23/h2-17,19,26,36H,18H2,1H3,(H,34,35)(H2,32,33,38)
InChIKeyKKRYSASMXUROSL-UHFFFAOYSA-N
XLogP4.54
TPSA137.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.66
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide?
The IUPAC name of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide (CID 135681930) is N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(NS(=O)(=O)c4ccccc4)c4ccccc4)cc[nH]c3=O)nc12.
What is the InChIKey of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide?
The InChIKey is KKRYSASMXUROSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3S/c1-20-16-22(37-15-14-31-19-37)17-25-28(20)35-29(34-25)27-24(12-13-32-30(27)38)33-18-26(21-8-4-2-5-9-21)36-41(39,40)23-10-6-3-7-11-23/h2-17,19,26,36H,18H2,1H3,(H,34,35)(H2,32,33,38).
What are the key properties of N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide?
N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide has a molecular weight of 565.66 g/mol, XLogP of 4.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]-1-phenylethyl]benzenesulfonamide is sourced from PubChem (CID 135681930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).