6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole

C34H30Cl2N4O4S — CID 126616697

IUPAC6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1
InChIInChI=1S/C34H30Cl2N4O4S/c35-26-11-6-22(7-12-26)33(23-8-13-27(36)14-9-23)25-10-15-31-32(20-25)39(34(37-31)24-4-5-24)28-16-18-38(19-17-28)45(43,44)30-3-1-2-29(21-30)40(41)42/h1-3,6-15,20-21,24,28,33H,4-5,16-19H2
InChIKeyFMRDYCKPCFMDIR-UHFFFAOYSA-N
MW661.61 g/mol
LogP8.33
Rot. Bonds8

About 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole

6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole (PubChem CID 126616697) has the molecular formula C34H30Cl2N4O4S and a molecular weight of 661.61 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole
PubChem CID126616697
Molecular FormulaC34H30Cl2N4O4S
Molecular Weight661.61 g/mol
Exact Mass660.14
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1
InChIInChI=1S/C34H30Cl2N4O4S/c35-26-11-6-22(7-12-26)33(23-8-13-27(36)14-9-23)25-10-15-31-32(20-25)39(34(37-31)24-4-5-24)28-16-18-38(19-17-28)45(43,44)30-3-1-2-29(21-30)40(41)42/h1-3,6-15,20-21,24,28,33H,4-5,16-19H2
InChIKeyFMRDYCKPCFMDIR-UHFFFAOYSA-N
XLogP8.33
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.61
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[6-[(4-chlorophenyl)-(4-iodophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylaniline
CID 126639883
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616429
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
methyl 3-[[5-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-pyridinyl]-formylamino]propanoate
CID 126616345
N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
CID 126616457
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]furan-2-carboxylic acid;hydrochloride
CID 126616767
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
2-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 3223487
[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate
CID 126616230
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

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole (CID 126616697) is 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole?
The InChIKey is FMRDYCKPCFMDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30Cl2N4O4S/c35-26-11-6-22(7-12-26)33(23-8-13-27(36)14-9-23)25-10-15-31-32(20-25)39(34(37-31)24-4-5-24)28-16-18-38(19-17-28)45(43,44)30-3-1-2-29(21-30)40(41)42/h1-3,6-15,20-21,24,28,33H,4-5,16-19H2.
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole?
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole has a molecular weight of 661.61 g/mol, XLogP of 8.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole is sourced from PubChem (CID 126616697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).