2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid

C16H16BrNO4S — CID 1314619

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-2-4-13(5-3-12)10-18(11-16(19)20)23(21,22)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYMCFWBZBVAMMJZ-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.03
Rot. Bonds6

About 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid

2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 1314619) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
PubChem CID1314619
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-12-2-4-13(5-3-12)10-18(11-16(19)20)23(21,22)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyYMCFWBZBVAMMJZ-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-benzyl-4-methylphenylsulfonamido)acetic acid
CID 294713
N-(2-fluorobenzyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 888544
[[(4-Bromophenyl)sulfonyl](2-phenylethyl)amino]acetic acid
CID 1092328
4-{(3-Bromobenzyl)[(4-bromophenyl)sulfonyl]amino}butanoic acid
CID 3701527
2-[(4-Bromo-2-fluorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
CID 59051477
[Benzyl(phenylsulfonyl)amino]acetic acid
CID 561634
Carboxylic acid deriv. A11
CID 23645764
N-(3-methylbenzyl)-N-[(4-methylphenyl)sulfonyl]glycine
CID 888603
N-benzyl-N-[(4-bromophenyl)sulfonyl]glycine
CID 1299569
Methyl 3-[benzyl-(2-bromophenyl)sulfonylamino]propanoate
CID 31849447
2-[Benzyl-(4-bromo-2-fluorophenyl)sulfonylamino]acetic acid
CID 59051605
2-(N-(4-bromobenzyl)-4-methylphenylsulfonamido)acetic acid
CID 1299499

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid (CID 1314619) is 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The InChIKey is YMCFWBZBVAMMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-12-2-4-13(5-3-12)10-18(11-16(19)20)23(21,22)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 398.28 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 1314619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).