2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone

C22H24N2O4S — CID 110828562

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C22H24N2O4S/c25-20(22-15-17-7-3-4-8-21(17)28-22)16-23-18-9-11-19(12-10-18)29(26,27)24-13-5-1-2-6-14-24/h3-4,7-12,15,23H,1-2,5-6,13-14,16H2
InChIKeyYQRVBUGYZIICKK-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.29
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone

2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone (PubChem CID 110828562) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone
PubChem CID110828562
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone
SMILESO=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1
InChIInChI=1S/C22H24N2O4S/c25-20(22-15-17-7-3-4-8-21(17)28-22)16-23-18-9-11-19(12-10-18)29(26,27)24-13-5-1-2-6-14-24/h3-4,7-12,15,23H,1-2,5-6,13-14,16H2
InChIKeyYQRVBUGYZIICKK-UHFFFAOYSA-N
XLogP4.29
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 6459741
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzofuran-2-carboxamide
CID 9362905
1-(1-benzofuran-2-yl)-2-[4-(2-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110828563
1-(1-benzofuran-2-yl)-2-(3,4-dichloroanilino)ethanone
CID 110824293
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
1-benzofuran-2-yl-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 26466097
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-1-benzofuran-2-carboxamide
CID 4799236

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone (CID 110828562) is 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone is O=C(CNc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cc2ccccc2o1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone?
The InChIKey is YQRVBUGYZIICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c25-20(22-15-17-7-3-4-8-21(17)28-22)16-23-18-9-11-19(12-10-18)29(26,27)24-13-5-1-2-6-14-24/h3-4,7-12,15,23H,1-2,5-6,13-14,16H2.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone?
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone has a molecular weight of 412.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-(1-benzofuran-2-yl)ethanone is sourced from PubChem (CID 110828562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).