6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole

C35H33Cl2N3O3S — CID 126616429

IUPAC6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C35H33Cl2N3O3S/c1-43-30-13-15-31(16-14-30)44(41,42)39-20-18-29(19-21-39)40-33-22-26(8-17-32(33)38-35(40)25-2-3-25)34(23-4-9-27(36)10-5-23)24-6-11-28(37)12-7-24/h4-17,22,25,29,34H,2-3,18-21H2,1H3
InChIKeyYALGUOFNCWRMTQ-UHFFFAOYSA-N
MW646.64 g/mol
LogP8.44
Rot. Bonds8

About 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole

6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole (PubChem CID 126616429) has the molecular formula C35H33Cl2N3O3S and a molecular weight of 646.64 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
PubChem CID126616429
Molecular FormulaC35H33Cl2N3O3S
Molecular Weight646.64 g/mol
Exact Mass645.16
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
SMILESCOc1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C35H33Cl2N3O3S/c1-43-30-13-15-31(16-14-30)44(41,42)39-20-18-29(19-21-39)40-33-22-26(8-17-32(33)38-35(40)25-2-3-25)34(23-4-9-27(36)10-5-23)24-6-11-28(37)12-7-24/h4-17,22,25,29,34H,2-3,18-21H2,1H3
InChIKeyYALGUOFNCWRMTQ-UHFFFAOYSA-N
XLogP8.44
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.64
LogP ≤ 58.44
H-Bond Donors ≤ 50
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]sulfonylbenzamide
CID 126616549
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616619
3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline
CID 126639883
methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate
CID 126616345
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
CID 126616767
7-chloro-3-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]quinazolin-4-one
CID 53113812
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
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]thiophene-3-carboxamide;hydrochloride
CID 126616404
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
CID 126616380
2-[(4-chlorophenyl)-[2-ethyl-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126629192
6-[bis(4-chlorophenyl)methyl]-2-cyclobutyl-1-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]benzimidazole;2,2,2-trifluoroacetic acid
CID 126616155

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole (CID 126616429) is 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole is COc1ccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole?
The InChIKey is YALGUOFNCWRMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O3S/c1-43-30-13-15-31(16-14-30)44(41,42)39-20-18-29(19-21-39)40-33-22-26(8-17-32(33)38-35(40)25-2-3-25)34(23-4-9-27(36)10-5-23)24-6-11-28(37)12-7-24/h4-17,22,25,29,34H,2-3,18-21H2,1H3.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole?
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole has a molecular weight of 646.64 g/mol, XLogP of 8.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole is sourced from PubChem (CID 126616429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).