2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid

C12H17NO4S2 — CID 22216999

IUPAC2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(CCS)C(=O)O)cc1
InChIInChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13(2)11(7-8-18)12(14)15/h3-6,11,18H,7-8H2,1-2H3,(H,14,15)
InChIKeyXILAOENOOLCMMX-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.39
Rot. Bonds6

About 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid

2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid (PubChem CID 22216999) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
PubChem CID22216999
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid
SMILESCc1ccc(S(=O)(=O)N(C)C(CCS)C(=O)O)cc1
InChIInChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13(2)11(7-8-18)12(14)15/h3-6,11,18H,7-8H2,1-2H3,(H,14,15)
InChIKeyXILAOENOOLCMMX-UHFFFAOYSA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241584
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
(2R)-3-(4-chloro-2-methylphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 125045194
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,4-dimethylphenyl)propanoic acid
CID 100554922
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(2,5-dimethylphenyl)propanoic acid
CID 100554998
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(3,5-dimethylphenyl)propanoic acid
CID 100555355
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 100557554
3-(3-chloro-4-methoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]propanoic acid
CID 133241710
(2S)-2-[[(2S)-2-[methyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 69493089
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
(2S)-2-[methyl-(4-nitrophenyl)sulfonylamino]hex-5-enoic acid
CID 162730134
(2S)-3-(3-chloro-2-methylphenyl)-2-[(4-chlorophenyl)sulfonyl-methylamino]propanoic acid
CID 100556144

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid (CID 22216999) is 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid is Cc1ccc(S(=O)(=O)N(C)C(CCS)C(=O)O)cc1.
What is the InChIKey of 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid?
The InChIKey is XILAOENOOLCMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-9-3-5-10(6-4-9)19(16,17)13(2)11(7-8-18)12(14)15/h3-6,11,18H,7-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid?
2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid has a molecular weight of 303.41 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylphenyl)sulfonylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 22216999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).