4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate

C20H20BrN2O5S- — CID 2173877

IUPAC4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H21BrN2O5S/c21-17-10-7-15(19(24)22-16-8-5-14(6-9-16)20(25)26)13-18(17)29(27,28)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24)(H,25,26)/p-1
InChIKeyPBNCKLKFDFMLIX-UHFFFAOYSA-M
MW480.36 g/mol
LogP2.63
Rot. Bonds5

About 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate

4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate (PubChem CID 2173877) has the molecular formula C20H20BrN2O5S- and a molecular weight of 480.36 g/mol. Its IUPAC name is 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
PubChem CID2173877
Molecular FormulaC20H20BrN2O5S-
Molecular Weight480.36 g/mol
Exact Mass479.03
IUPAC Name4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C20H21BrN2O5S/c21-17-10-7-15(19(24)22-16-8-5-14(6-9-16)20(25)26)13-18(17)29(27,28)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24)(H,25,26)/p-1
InChIKeyPBNCKLKFDFMLIX-UHFFFAOYSA-M
XLogP2.63
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate with MolForge

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Related Compounds

3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 5128837
4-bromo-N-(4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1127122
4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
4-bromo-N-(3-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1341863
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 26252644
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
4-bromo-N-(2,2-dimethylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 11683132
4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
4-bromo-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 24637915

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate?
The IUPAC name of 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate (CID 2173877) is 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate.
What is the SMILES notation for 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate?
The canonical SMILES for 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate?
The InChIKey is PBNCKLKFDFMLIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21BrN2O5S/c21-17-10-7-15(19(24)22-16-8-5-14(6-9-16)20(25)26)13-18(17)29(27,28)23-11-3-1-2-4-12-23/h5-10,13H,1-4,11-12H2,(H,22,24)(H,25,26)/p-1.
What are the key properties of 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate?
4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate has a molecular weight of 480.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate is sourced from PubChem (CID 2173877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).