2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate

C15H13ClNO4S- — CID 7454068

IUPAC2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
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)/p-1
InChIKeyHFKRSYTYDIXJAO-UHFFFAOYSA-M
MW338.79 g/mol
LogP1.59
Rot. Bonds5

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

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate (PubChem CID 7454068) has the molecular formula C15H13ClNO4S- and a molecular weight of 338.79 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
PubChem CID7454068
Molecular FormulaC15H13ClNO4S-
Molecular Weight338.79 g/mol
Exact Mass338.03
IUPAC Name2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
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)/p-1
InChIKeyHFKRSYTYDIXJAO-UHFFFAOYSA-M
XLogP1.59
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetate
CID 8705400
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-[(1S)-1-(4-ethylphenyl)ethyl]acetamide
CID 100695625
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 30305110
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 43880905

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate?
The IUPAC name of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate (CID 7454068) is 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate?
The canonical SMILES for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate is Cc1ccc(Cl)cc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate?
The InChIKey is HFKRSYTYDIXJAO-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate?
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate has a molecular weight of 338.79 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate is sourced from PubChem (CID 7454068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).