N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide

C21H22ClN3O3S — CID 138998278

IUPACN-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C21H22ClN3O3S/c1-25(14-19-23-17-6-2-3-7-18(17)24-19)20(26)21(12-4-5-13-21)29(27,28)16-10-8-15(22)9-11-16/h2-3,6-11H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyRAVITXYWYUFFOP-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.96
Rot. Bonds5

About N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide (PubChem CID 138998278) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
PubChem CID138998278
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide
SMILESCN(Cc1nc2ccccc2[nH]1)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
InChIInChI=1S/C21H22ClN3O3S/c1-25(14-19-23-17-6-2-3-7-18(17)24-19)20(26)21(12-4-5-13-21)29(27,28)16-10-8-15(22)9-11-16/h2-3,6-11H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyRAVITXYWYUFFOP-UHFFFAOYSA-N
XLogP3.96
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide (CID 138998278) is N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide is CN(Cc1nc2ccccc2[nH]1)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
The InChIKey is RAVITXYWYUFFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-25(14-19-23-17-6-2-3-7-18(17)24-19)20(26)21(12-4-5-13-21)29(27,28)16-10-8-15(22)9-11-16/h2-3,6-11H,4-5,12-14H2,1H3,(H,23,24).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide has a molecular weight of 431.95 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1-(4-chlorophenyl)sulfonyl-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 138998278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).