N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide

C35H32ClN9O4S2 — CID 123956363

IUPACN-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide
SMILESCc1[nH]c(CC2CCN(S(=O)(=O)c3ccc4nc(-c5ccccn5)[nH]c4c3)CC2)nc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1
InChIInChI=1S/C35H32ClN9O4S2/c1-21-33(35-40-28-11-9-23(19-30(28)42-35)50(46,47)44-26-7-3-2-6-25(26)36)43-32(38-21)18-22-13-16-45(17-14-22)51(48,49)24-10-12-27-31(20-24)41-34(39-27)29-8-4-5-15-37-29/h2-12,15,19-20,22,44H,13-14,16-18H2,1H3,(H,38,43)(H,39,41)(H,40,42)
InChIKeyRPCIULUNIITSQX-UHFFFAOYSA-N
MW742.29 g/mol
LogP6.30
Rot. Bonds9

About N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide

N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide (PubChem CID 123956363) has the molecular formula C35H32ClN9O4S2 and a molecular weight of 742.29 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide
PubChem CID123956363
Molecular FormulaC35H32ClN9O4S2
Molecular Weight742.29 g/mol
Exact Mass741.17
IUPAC NameN-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide
SMILESCc1[nH]c(CC2CCN(S(=O)(=O)c3ccc4nc(-c5ccccn5)[nH]c4c3)CC2)nc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1
InChIInChI=1S/C35H32ClN9O4S2/c1-21-33(35-40-28-11-9-23(19-30(28)42-35)50(46,47)44-26-7-3-2-6-25(26)36)43-32(38-21)18-22-13-16-45(17-14-22)51(48,49)24-10-12-27-31(20-24)41-34(39-27)29-8-4-5-15-37-29/h2-12,15,19-20,22,44H,13-14,16-18H2,1H3,(H,38,43)(H,39,41)(H,40,42)
InChIKeyRPCIULUNIITSQX-UHFFFAOYSA-N
XLogP6.30
TPSA182.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.29
LogP ≤ 56.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chlorophenyl)-2-pyridin-2-yl-3H-benzimidazole-5-sulfonamide
CID 16311963
N-(2-chlorophenyl)-2-(3,5-difluoro-2-pyridinyl)-3H-benzimidazole-5-sulfonamide
CID 50923251
N-(2-chlorophenyl)-2-(3-fluoropyridin-2-yl)-1H-benzo[d]imidazole-5-sulfonamide
CID 50925150
N-(2-chlorophenyl)-2-(3-fluoro-5-methyl-2-pyridinyl)-3H-benzimidazole-5-sulfonamide
CID 70573776
N-(2-chlorophenyl)-2-[5-[2,4-difluoro-3-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]phenyl]-1H-imidazol-2-yl]-3H-benzimidazole-5-sulfonamide
CID 123769441
N-(2-chlorophenyl)-2-[6-[2-fluoro-3-[methyl-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]amino]phenyl]-2-pyridinyl]-N-methyl-3H-benzimidazole-5-sulfonamide
CID 123941386
2-{1-[(6-chloropyridin-3-yl)sulfonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 18277292
N-(2-Chlorophenyl)-2-(pyridin-2-yl)-1H-benzo[d]imidazole-5-sulfonamide
CID 16386072
6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-2-yl-1H-benzimidazole
CID 50923093
N-(2-chlorophenyl)-N-methyl-2-pyridin-2-yl-3H-benzimidazole-5-sulfonamide
CID 50923095
N-(2-chlorophenyl)-2-(5-methyl-1H-imidazol-4-yl)-3H-benzimidazole-5-sulfonamide
CID 50923246
N-(2-chlorophenyl)-2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-sulfonamide
CID 50923539

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide?
The IUPAC name of N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide (CID 123956363) is N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide is Cc1[nH]c(CC2CCN(S(=O)(=O)c3ccc4nc(-c5ccccn5)[nH]c4c3)CC2)nc1-c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1.
What is the InChIKey of N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide?
The InChIKey is RPCIULUNIITSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN9O4S2/c1-21-33(35-40-28-11-9-23(19-30(28)42-35)50(46,47)44-26-7-3-2-6-25(26)36)43-32(38-21)18-22-13-16-45(17-14-22)51(48,49)24-10-12-27-31(20-24)41-34(39-27)29-8-4-5-15-37-29/h2-12,15,19-20,22,44H,13-14,16-18H2,1H3,(H,38,43)(H,39,41)(H,40,42).
What are the key properties of N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide?
N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide has a molecular weight of 742.29 g/mol, XLogP of 6.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[5-methyl-2-[[1-[(2-pyridin-2-yl-3H-benzimidazol-5-yl)sulfonyl]piperidin-4-yl]methyl]-1H-imidazol-4-yl]-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 123956363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).