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

C26H35N3O5S2 — CID 110828288

IUPAC2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)CNc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1
InChIInChI=1S/C26H35N3O5S2/c1-21-14-18-29(19-15-21)36(33,34)24-10-6-22(7-11-24)26(30)20-27-23-8-12-25(13-9-23)35(31,32)28-16-4-2-3-5-17-28/h6-13,21,27H,2-5,14-20H2,1H3
InChIKeyANPJPBXSUGMWER-UHFFFAOYSA-N
MW533.72 g/mol
LogP3.97
Rot. Bonds8

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

2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110828288) has the molecular formula C26H35N3O5S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110828288
Molecular FormulaC26H35N3O5S2
Molecular Weight533.72 g/mol
Exact Mass533.20
IUPAC Name2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)CNc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1
InChIInChI=1S/C26H35N3O5S2/c1-21-14-18-29(19-15-21)36(33,34)24-10-6-22(7-11-24)26(30)20-27-23-8-12-25(13-9-23)35(31,32)28-16-4-2-3-5-17-28/h6-13,21,27H,2-5,14-20H2,1H3
InChIKeyANPJPBXSUGMWER-UHFFFAOYSA-N
XLogP3.97
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.72
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone with MolForge

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Related Compounds

2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
1-(4-fluorophenyl)-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825380
2-(4-bromoanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824094
2-[4-(azepan-1-ylsulfonyl)anilino]-1-(4-chlorophenyl)ethanone
CID 110825269
2-(4-fluoroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824126
2-(4-methoxyanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110824089
1-(4-morpholin-4-ylsulfonylphenyl)-2-(4-piperidin-1-ylsulfonylanilino)ethanone
CID 110828401
1-(4-methylphenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825912
1-(4-fluorophenyl)-2-[4-(3-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110825400
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]ethanone
CID 110829776
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110828288) is 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCN(S(=O)(=O)c2ccc(C(=O)CNc3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is ANPJPBXSUGMWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S2/c1-21-14-18-29(19-15-21)36(33,34)24-10-6-22(7-11-24)26(30)20-27-23-8-12-25(13-9-23)35(31,32)28-16-4-2-3-5-17-28/h6-13,21,27H,2-5,14-20H2,1H3.
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 533.72 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110828288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).