3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid

C12H16ClNO5S — CID 120606496

IUPAC3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-8-6-10(19-3)9(13)7-11(8)20(17,18)14(2)5-4-12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyOCUYYEDCOAJYEH-UHFFFAOYSA-N
MW321.78 g/mol
LogP1.75
Rot. Bonds6

About 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid

3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid (PubChem CID 120606496) has the molecular formula C12H16ClNO5S and a molecular weight of 321.78 g/mol. Its IUPAC name is 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
PubChem CID120606496
Molecular FormulaC12H16ClNO5S
Molecular Weight321.78 g/mol
Exact Mass321.04
IUPAC Name3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)cc1Cl
InChIInChI=1S/C12H16ClNO5S/c1-8-6-10(19-3)9(13)7-11(8)20(17,18)14(2)5-4-12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyOCUYYEDCOAJYEH-UHFFFAOYSA-N
XLogP1.75
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-amino-4-methylpentyl)-5-chloro-4-methoxy-N,2-dimethylbenzenesulfonamide
CID 120712336
3-[(4-chloro-3-methoxyphenyl)sulfamoyl-methylamino]propanoic acid
CID 107620926
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 39424256
2-[2-acetamidoethyl-(5-chloro-4-methoxy-2-methylphenyl)sulfonylamino]propanoic acid
CID 120606514
N-(2-aminoethyl)-4,5-dimethoxy-N,2-dimethylbenzenesulfonamide
CID 55104084
4-methoxy-N,2,5-trimethyl-N-propylbenzenesulfonamide
CID 7574310
N-(2-aminoethyl)-4-methoxy-N,2,5-trimethylbenzenesulfonamide
CID 28707568
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
3-[methyl-[2-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 120782419
3-[[5-chloro-2-methoxy-3-(methylcarbamoyl)phenyl]sulfonyl-methylamino]propanoic acid
CID 120968912
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
CID 80577302

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid (CID 120606496) is 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid is COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)cc1Cl.
What is the InChIKey of 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid?
The InChIKey is OCUYYEDCOAJYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5S/c1-8-6-10(19-3)9(13)7-11(8)20(17,18)14(2)5-4-12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid?
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid has a molecular weight of 321.78 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 120606496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).