1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone

C20H23BrN2O3S — CID 110824552

IUPAC1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
SMILESO=C(CNc1ccccc1Br)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H23BrN2O3S/c21-18-10-3-4-11-19(18)22-15-20(24)16-8-7-9-17(14-16)27(25,26)23-12-5-1-2-6-13-23/h3-4,7-11,14,22H,1-2,5-6,12-13,15H2
InChIKeyJSWAZOILGUFBOA-UHFFFAOYSA-N
MW451.39 g/mol
LogP4.31
Rot. Bonds6

About 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone

1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone (PubChem CID 110824552) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
PubChem CID110824552
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone
SMILESO=C(CNc1ccccc1Br)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H23BrN2O3S/c21-18-10-3-4-11-19(18)22-15-20(24)16-8-7-9-17(14-16)27(25,26)23-12-5-1-2-6-13-23/h3-4,7-11,14,22H,1-2,5-6,12-13,15H2
InChIKeyJSWAZOILGUFBOA-UHFFFAOYSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluoroanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824473
[2-(2-bromoanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511296
2-(4-iodoanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824462
2-(2,5-dimethoxyanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824490
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1,3-benzothiazol-2-ylamino)ethanone
CID 110829148
2-(4-morpholin-4-ylsulfonylanilino)-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828945
2-amino-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 82092572
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828967
2-(2-bromo-4-nitroanilino)-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829382
2-(2-bromo-4-nitroanilino)-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
CID 110828147
2-[[2-(4-bromobenzoyl)-1-benzofuran-3-yl]amino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828965
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829385

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone (CID 110824552) is 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone is O=C(CNc1ccccc1Br)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone?
The InChIKey is JSWAZOILGUFBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c21-18-10-3-4-11-19(18)22-15-20(24)16-8-7-9-17(14-16)27(25,26)23-12-5-1-2-6-13-23/h3-4,7-11,14,22H,1-2,5-6,12-13,15H2.
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone?
1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone has a molecular weight of 451.39 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)phenyl]-2-(2-bromoanilino)ethanone is sourced from PubChem (CID 110824552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).