3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile

C22H22N4O3S — CID 2998554

IUPAC3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O3S/c23-15-18(22-24-19-7-3-4-8-20(19)25-22)21(27)16-9-11-17(12-10-16)30(28,29)26-13-5-1-2-6-14-26/h3-4,7-12,18H,1-2,5-6,13-14H2,(H,24,25)
InChIKeyWIGZPKQDGMTVNO-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.62
Rot. Bonds5

About 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile

3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 2998554) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID2998554
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H22N4O3S/c23-15-18(22-24-19-7-3-4-8-20(19)25-22)21(27)16-9-11-17(12-10-16)30(28,29)26-13-5-1-2-6-14-26/h3-4,7-12,18H,1-2,5-6,13-14H2,(H,24,25)
InChIKeyWIGZPKQDGMTVNO-UHFFFAOYSA-N
XLogP3.62
TPSA106.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile (CID 2998554) is 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile is N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is WIGZPKQDGMTVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c23-15-18(22-24-19-7-3-4-8-20(19)25-22)21(27)16-9-11-17(12-10-16)30(28,29)26-13-5-1-2-6-14-26/h3-4,7-12,18H,1-2,5-6,13-14H2,(H,24,25).
What are the key properties of 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile?
3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 422.51 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azepan-1-ylsulfonyl)phenyl]-2-(1H-benzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 2998554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).