2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C12H16N2O5S2 — CID 43241523

IUPAC2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-20-7-6-10(12(16)17)14-21(18,19)9-4-2-8(3-5-9)11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)
InChIKeyVEMUETCBRHVENB-UHFFFAOYSA-N
MW332.40 g/mol
LogP0.27
Rot. Bonds8

About 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43241523) has the molecular formula C12H16N2O5S2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID43241523
Molecular FormulaC12H16N2O5S2
Molecular Weight332.40 g/mol
Exact Mass332.05
IUPAC Name2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O
InChIInChI=1S/C12H16N2O5S2/c1-20-7-6-10(12(16)17)14-21(18,19)9-4-2-8(3-5-9)11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17)
InChIKeyVEMUETCBRHVENB-UHFFFAOYSA-N
XLogP0.27
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
2-[(5-carbamoyl-1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43245083
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-[(3-cyano-4-fluorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 63287865
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186

Frequently Asked Questions

What is the IUPAC name of 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 43241523) is 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccc(C(N)=O)cc1)C(=O)O.
What is the InChIKey of 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VEMUETCBRHVENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S2/c1-20-7-6-10(12(16)17)14-21(18,19)9-4-2-8(3-5-9)11(13)15/h2-5,10,14H,6-7H2,1H3,(H2,13,15)(H,16,17).
What are the key properties of 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.40 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43241523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).