2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid

C12H16ClNO4S — CID 60828649

IUPAC2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H16ClNO4S/c1-8(2)14(7-12(15)16)19(17,18)11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyYOYHIGSCYXRBKY-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.13
Rot. Bonds5

About 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid

2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid (PubChem CID 60828649) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
PubChem CID60828649
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid
SMILESCc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C12H16ClNO4S/c1-8(2)14(7-12(15)16)19(17,18)11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyYOYHIGSCYXRBKY-UHFFFAOYSA-N
XLogP2.13
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120602751
2-[(2-chloro-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60827819
2-[(2,5-dimethylthiophen-3-yl)sulfonyl-propan-2-ylamino]acetic acid
CID 60828317
2-[(3-chloro-2-fluorophenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829469
ethyl 2-[(2,5-dimethylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 61021456
2-[(5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-phenylacetamide
CID 46418498
3-[(5-chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 64700558
methyl 2-[(5-chloro-2-methylphenyl)sulfonyl-ethylamino]acetate
CID 54979246
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
2-[(2,5-dimethoxyphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 60829815
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-[(2-methoxy-4,6-dimethylphenyl)sulfonyl-propan-2-ylamino]acetic acid
CID 120558104

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid (CID 60828649) is 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid is Cc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
The InChIKey is YOYHIGSCYXRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-8(2)14(7-12(15)16)19(17,18)11-6-10(13)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid?
2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid has a molecular weight of 305.78 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methylphenyl)sulfonyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60828649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).