4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide

C35H32Cl2N4O3S — CID 126616549

IUPAC4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O3S/c36-27-10-3-22(4-11-27)33(23-5-12-28(37)13-6-23)26-9-16-31-32(21-26)41(35(39-31)25-1-2-25)29-17-19-40(20-18-29)45(43,44)30-14-7-24(8-15-30)34(38)42/h3-16,21,25,29,33H,1-2,17-20H2,(H2,38,42)
InChIKeyNJTIRRQJIVFCND-UHFFFAOYSA-N
MW659.64 g/mol
LogP7.53
Rot. Bonds8

About 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide

4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 126616549) has the molecular formula C35H32Cl2N4O3S and a molecular weight of 659.64 g/mol. Its IUPAC name is 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
PubChem CID126616549
Molecular FormulaC35H32Cl2N4O3S
Molecular Weight659.64 g/mol
Exact Mass658.16
IUPAC Name4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
SMILESNC(=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C35H32Cl2N4O3S/c36-27-10-3-22(4-11-27)33(23-5-12-28(37)13-6-23)26-9-16-31-32(21-26)41(35(39-31)25-1-2-25)29-17-19-40(20-18-29)45(43,44)30-14-7-24(8-15-30)34(38)42/h3-16,21,25,29,33H,1-2,17-20H2,(H2,38,42)
InChIKeyNJTIRRQJIVFCND-UHFFFAOYSA-N
XLogP7.53
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.64
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616619
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616429
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616697
3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline
CID 126639883
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride
CID 126616404
methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate
CID 126616345
[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate
CID 126642696
N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
CID 126616457
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
CID 126616767
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 126616448
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid
CID 172867461
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
CID 126616380

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide (CID 126616549) is 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide is NC(=O)c1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1.
What is the InChIKey of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is NJTIRRQJIVFCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4O3S/c36-27-10-3-22(4-11-27)33(23-5-12-28(37)13-6-23)26-9-16-31-32(21-26)41(35(39-31)25-1-2-25)29-17-19-40(20-18-29)45(43,44)30-14-7-24(8-15-30)34(38)42/h3-16,21,25,29,33H,1-2,17-20H2,(H2,38,42).
What are the key properties of 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide?
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 659.64 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 126616549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).