2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid

C18H17BrN2O6S — CID 1378927

IUPAC2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17BrN2O6S/c19-14-6-5-12(11-16(14)28(25,26)21-7-9-27-10-8-21)17(22)20-15-4-2-1-3-13(15)18(23)24/h1-6,11H,7-10H2,(H,20,22)(H,23,24)
InChIKeyLLOZCGFVJLLCFV-UHFFFAOYSA-N
MW469.31 g/mol
LogP2.42
Rot. Bonds5

About 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid

2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid (PubChem CID 1378927) has the molecular formula C18H17BrN2O6S and a molecular weight of 469.31 g/mol. Its IUPAC name is 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
PubChem CID1378927
Molecular FormulaC18H17BrN2O6S
Molecular Weight469.31 g/mol
Exact Mass468.00
IUPAC Name2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C18H17BrN2O6S/c19-14-6-5-12(11-16(14)28(25,26)21-7-9-27-10-8-21)17(22)20-15-4-2-1-3-13(15)18(23)24/h1-6,11H,7-10H2,(H,20,22)(H,23,24)
InChIKeyLLOZCGFVJLLCFV-UHFFFAOYSA-N
XLogP2.42
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-3-morpholin-4-ylsulfonyl-N-pyridin-4-ylbenzamide
CID 39954292
4-methyl-3-morpholin-4-ylsulfonyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2940828
N-(2-hydroxyphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 23904636
2-[[3-(azepan-1-ylsulfonyl)-4-methylbenzoyl]amino]benzoic acid
CID 1316696
4-bromo-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 24637915
4-bromo-3-morpholin-4-ylsulfonylbenzoate
CID 3668553
N-(2-fluorophenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 2710293
N-(2-ethylsulfonylphenyl)-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55613673
2-[[4-methyl-3-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]benzoic acid
CID 23795276
4-bromo-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 16549315
N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 5084540
N-(2-benzylphenyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 5161786

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The IUPAC name of 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid (CID 1378927) is 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
The InChIKey is LLOZCGFVJLLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O6S/c19-14-6-5-12(11-16(14)28(25,26)21-7-9-27-10-8-21)17(22)20-15-4-2-1-3-13(15)18(23)24/h1-6,11H,7-10H2,(H,20,22)(H,23,24).
What are the key properties of 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid?
2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid has a molecular weight of 469.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-morpholin-4-ylsulfonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 1378927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).