[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C24H28N4O3S — CID 55453578

IUPAC[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O3S/c29-24(28-17-7-10-22(28)23-25-20-8-3-4-9-21(20)26-23)18-11-13-19(14-12-18)32(30,31)27-15-5-1-2-6-16-27/h3-4,8-9,11-14,22H,1-2,5-7,10,15-17H2,(H,25,26)
InChIKeySIAUCKQJXHCLSN-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.10
Rot. Bonds4

About [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 55453578) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID55453578
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N4O3S/c29-24(28-17-7-10-22(28)23-25-20-8-3-4-9-21(20)26-23)18-11-13-19(14-12-18)32(30,31)27-15-5-1-2-6-16-27/h3-4,8-9,11-14,22H,1-2,5-7,10,15-17H2,(H,25,26)
InChIKeySIAUCKQJXHCLSN-UHFFFAOYSA-N
XLogP4.10
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
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1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
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[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 55453578) is [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1ccc(S(=O)(=O)N2CCCCCC2)cc1)N1CCCC1c1nc2ccccc2[nH]1.
What is the InChIKey of [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is SIAUCKQJXHCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c29-24(28-17-7-10-22(28)23-25-20-8-3-4-9-21(20)26-23)18-11-13-19(14-12-18)32(30,31)27-15-5-1-2-6-16-27/h3-4,8-9,11-14,22H,1-2,5-7,10,15-17H2,(H,25,26).
What are the key properties of [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 452.58 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).