2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid

C16H16BrNO4S — CID 28590060

IUPAC2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-11-3-6-14(7-4-11)23(21,22)18(10-16(19)20)13-5-8-15(17)12(2)9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyRQXYILLQLXEOMK-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.35
Rot. Bonds5

About 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid

2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid (PubChem CID 28590060) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
PubChem CID28590060
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC Name2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid
SMILESCc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C16H16BrNO4S/c1-11-3-6-14(7-4-11)23(21,22)18(10-16(19)20)13-5-8-15(17)12(2)9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyRQXYILLQLXEOMK-UHFFFAOYSA-N
XLogP3.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
2-(4-bromo-3-methyl-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100539130
4-bromo-N-ethyl-3-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 63420834
3-[2,5-bis[carboxymethyl-(4-methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 177380835
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-phenylacetamide
CID 51345395
N-benzyl-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345394
methyl 2-(N-(4-bromophenyl)sulfonyl-4-methylanilino)acetate
CID 50889812
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-(4-bromo-3-methylphenyl)acetamide
CID 1337086
N-(4-bromo-3-methylphenyl)-N-(2-hydroxyethyl)methanesulfonamide
CID 70935045
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30306205
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
4-(4-bromo-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50890687

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The IUPAC name of 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid (CID 28590060) is 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid.
What is the SMILES notation for 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The canonical SMILES for 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid is Cc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(Br)c(C)c2)cc1.
What is the InChIKey of 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid?
The InChIKey is RQXYILLQLXEOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-11-3-6-14(7-4-11)23(21,22)18(10-16(19)20)13-5-8-15(17)12(2)9-13/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid?
2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid has a molecular weight of 398.28 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-N-(4-methylphenyl)sulfonylanilino)acetic acid is sourced from PubChem (CID 28590060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).