2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid

C10H12ClNO4S — CID 43242413

IUPAC2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClNO4S/c1-7-3-4-9(8(11)5-7)17(15,16)12(2)6-10(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyICWDVTPDIVXYAK-UHFFFAOYSA-N
MW277.73 g/mol
LogP1.35
Rot. Bonds4

About 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid

2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid (PubChem CID 43242413) has the molecular formula C10H12ClNO4S and a molecular weight of 277.73 g/mol. Its IUPAC name is 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid
PubChem CID43242413
Molecular FormulaC10H12ClNO4S
Molecular Weight277.73 g/mol
Exact Mass277.02
IUPAC Name2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClNO4S/c1-7-3-4-9(8(11)5-7)17(15,16)12(2)6-10(13)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyICWDVTPDIVXYAK-UHFFFAOYSA-N
XLogP1.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.73
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-methyl-4-chlorobenzenesulfonamido)acetic acid
CID 362744
N-[(2,5-dichlorophenyl)sulfonyl]-N-methylglycine
CID 892423
2-[(2-Chloro-4-methylphenyl)sulfonyl-methylamino]acetamide
CID 53500512
{(Carboxymethyl)[(4-methylphenyl)sulfonyl]amino}acetic acid
CID 780872
[Methyl-(toluene-4-sulfonyl)-amino]-acetic acid
CID 802555
2-[[2-Chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]acetic acid
CID 69568650
(2S)-2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 69568889
2-[[2-Chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 69568891
Methyl 2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]propanoate
CID 69569198
Ethyl 2-[[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-methylamino]acetate
CID 69574376
N-ethyl-N-[(4-methylphenyl)sulfonyl]glycine
CID 974008
2-[(4-Methylphenyl)sulfonyl-prop-2-enylamino]acetic acid
CID 46705817

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid (CID 43242413) is 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is ICWDVTPDIVXYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4S/c1-7-3-4-9(8(11)5-7)17(15,16)12(2)6-10(13)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid?
2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 277.73 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-methylphenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 43242413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).