4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid

C13H19NO5S — CID 39424256

IUPAC4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1C
InChIInChI=1S/C13H19NO5S/c1-10-9-11(6-7-12(10)19-3)20(17,18)14(2)8-4-5-13(15)16/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBNPRHUBNQBGRPD-UHFFFAOYSA-N
MW301.36 g/mol
LogP1.49
Rot. Bonds7

About 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid

4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid (PubChem CID 39424256) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
PubChem CID39424256
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1C
InChIInChI=1S/C13H19NO5S/c1-10-9-11(6-7-12(10)19-3)20(17,18)14(2)8-4-5-13(15)16/h6-7,9H,4-5,8H2,1-3H3,(H,15,16)
InChIKeyBNPRHUBNQBGRPD-UHFFFAOYSA-N
XLogP1.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetate
CID 6957292
4-[(4-cyano-3-methylphenyl)sulfonyl-methylamino]butanoic acid
CID 106831543
4-[methyl-(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 43244916
4-[(2,4-dimethoxyphenyl)sulfonyl-methylamino]butanoic acid
CID 43238128
2-[tert-butyl-(4-methoxy-3-methylphenyl)sulfonylamino]acetic acid
CID 79262493
4-[(3-bromo-4-chlorophenyl)sulfonyl-methylamino]butanoic acid
CID 106605185
N-tert-butyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 3608419
N-benzyl-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 3504330
3-[(5-chloro-4-methoxy-2-methylphenyl)sulfonyl-methylamino]propanoic acid
CID 120606496
N-[(4-bromophenyl)methyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 37497105
N-(3,4-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetamide
CID 4548442
4-[methyl-(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 43294368

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid (CID 39424256) is 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid is COc1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1C.
What is the InChIKey of 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is BNPRHUBNQBGRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-10-9-11(6-7-12(10)19-3)20(17,18)14(2)8-4-5-13(15)16/h6-7,9H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid?
4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 301.36 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 39424256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).