3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate

C18H16BrN2O5S- — CID 5128837

IUPAC3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESO=C([O-])c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C18H17BrN2O5S/c19-15-7-6-12(11-16(15)27(25,26)21-8-1-2-9-21)17(22)20-14-5-3-4-13(10-14)18(23)24/h3-7,10-11H,1-2,8-9H2,(H,20,22)(H,23,24)/p-1
InChIKeyXDOKWLMPVGYUMF-UHFFFAOYSA-M
MW452.31 g/mol
LogP1.85
Rot. Bonds5

About 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate

3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate (PubChem CID 5128837) has the molecular formula C18H16BrN2O5S- and a molecular weight of 452.31 g/mol. Its IUPAC name is 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate.

Molecular Properties

Compound Name3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
PubChem CID5128837
Molecular FormulaC18H16BrN2O5S-
Molecular Weight452.31 g/mol
Exact Mass451.00
IUPAC Name3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
SMILESO=C([O-])c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)c1
InChIInChI=1S/C18H17BrN2O5S/c19-15-7-6-12(11-16(15)27(25,26)21-8-1-2-9-21)17(22)20-14-5-3-4-13(10-14)18(23)24/h3-7,10-11H,1-2,8-9H2,(H,20,22)(H,23,24)/p-1
InChIKeyXDOKWLMPVGYUMF-UHFFFAOYSA-M
XLogP1.85
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
CID 2173877
4-bromo-N-(3-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1341863
4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
4-bromo-N-(4-methoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1127122
N-(3-acetylphenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 34832529
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672
4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 1310346
4-fluoro-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 3248945
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
3-(azepan-1-ylsulfonyl)-4-chloro-N-[3-(dimethylcarbamoyl)phenyl]benzamide
CID 29331286
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517
N-(3-chlorophenyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349213

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The IUPAC name of 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate (CID 5128837) is 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate.
What is the SMILES notation for 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The canonical SMILES for 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate is O=C([O-])c1cccc(NC(=O)c2ccc(Br)c(S(=O)(=O)N3CCCC3)c2)c1.
What is the InChIKey of 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
The InChIKey is XDOKWLMPVGYUMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17BrN2O5S/c19-15-7-6-12(11-16(15)27(25,26)21-8-1-2-9-21)17(22)20-14-5-3-4-13(10-14)18(23)24/h3-7,10-11H,1-2,8-9H2,(H,20,22)(H,23,24)/p-1.
What are the key properties of 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate?
3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate has a molecular weight of 452.31 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate is sourced from PubChem (CID 5128837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).