2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid

C15H14ClNO4S — CID 872896

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
SMILESCc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14ClNO4S/c1-11-7-8-12(16)9-14(11)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyHFKRSYTYDIXJAO-UHFFFAOYSA-N
MW339.80 g/mol
LogP2.93
Rot. Bonds5

About 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid (PubChem CID 872896) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
PubChem CID872896
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
SMILESCc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H14ClNO4S/c1-11-7-8-12(16)9-14(11)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeyHFKRSYTYDIXJAO-UHFFFAOYSA-N
XLogP2.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(5-chloro-2-methylphenyl)acetamide
CID 51343675
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(2,4,6-trimethylphenyl)acetamide
CID 126139467
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-butylacetamide
CID 126120768
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-prop-2-enylacetamide
CID 3138947
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-cyclopentylacetamide
CID 1098058
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-fluorophenyl)acetamide
CID 3611003
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(1-phenylpropyl)acetamide
CID 43902090
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305110
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl chloride
CID 50891647
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-(4-bromo-3-chlorophenyl)acetamide
CID 126279267
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100695625

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid (CID 872896) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid is Cc1ccc(Cl)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid?
The InChIKey is HFKRSYTYDIXJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-11-7-8-12(16)9-14(11)17(10-15(18)19)22(20,21)13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid has a molecular weight of 339.80 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid is sourced from PubChem (CID 872896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).