2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid

C16H16BrNO4S — CID 133241622

IUPAC2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
SMILESCN(C(Cc1cccc(Br)c1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16BrNO4S/c1-18(23(21,22)14-8-3-2-4-9-14)15(16(19)20)11-12-6-5-7-13(17)10-12/h2-10,15H,11H2,1H3,(H,19,20)
InChIKeyZOSNYQHKGKBLOX-UHFFFAOYSA-N
MW398.28 g/mol
LogP2.77
Rot. Bonds6

About 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid

2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid (PubChem CID 133241622) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid.

Molecular Properties

Compound Name2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
PubChem CID133241622
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid
SMILESCN(C(Cc1cccc(Br)c1)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16BrNO4S/c1-18(23(21,22)14-8-3-2-4-9-14)15(16(19)20)11-12-6-5-7-13(17)10-12/h2-10,15H,11H2,1H3,(H,19,20)
InChIKeyZOSNYQHKGKBLOX-UHFFFAOYSA-N
XLogP2.77
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[benzenesulfonyl(methyl)amino]-3-(4-iodophenyl)propanoic acid
CID 125045134
(2R)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-phenylpropanoic acid
CID 125045124
2-[methyl(naphthalen-2-ylsulfonyl)amino]-3-phenylpropanoic acid
CID 19703222
(2R)-2-[benzenesulfonyl(methyl)amino]-3-(5-chloro-2-methylphenyl)propanoic acid
CID 100556280
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
3-bromo-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 46557682
(2S)-2-[[4-[5-(4-bromophenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]phenyl]sulfonyl-methylamino]-3-phenylpropanoic acid
CID 69290331
3-(3-bromophenyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 43011117
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid?
The IUPAC name of 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid (CID 133241622) is 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid.
What is the SMILES notation for 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid?
The canonical SMILES for 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid is CN(C(Cc1cccc(Br)c1)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid?
The InChIKey is ZOSNYQHKGKBLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-18(23(21,22)14-8-3-2-4-9-14)15(16(19)20)11-12-6-5-7-13(17)10-12/h2-10,15H,11H2,1H3,(H,19,20).
What are the key properties of 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid?
2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid has a molecular weight of 398.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(methyl)amino]-3-(3-bromophenyl)propanoic acid is sourced from PubChem (CID 133241622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).