5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid

C12H19NO4S2 — CID 104682966

IUPAC5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCc1cc(S(=O)(=O)NCCCC(C)C(=O)O)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-8(12(14)15)5-4-6-13-19(16,17)11-7-9(2)18-10(11)3/h7-8,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyWGOKLCKNUPQUKK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.14
Rot. Bonds7

About 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid

5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid (PubChem CID 104682966) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
PubChem CID104682966
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
SMILESCc1cc(S(=O)(=O)NCCCC(C)C(=O)O)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-8(12(14)15)5-4-6-13-19(16,17)11-7-9(2)18-10(11)3/h7-8,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyWGOKLCKNUPQUKK-UHFFFAOYSA-N
XLogP2.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[3-(2-methylpropoxy)propyl]thiophene-3-sulfonamide
CID 38256658
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 82017296
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933846
2,5-dimethyl-N-[2-(methylamino)ethyl]thiophene-3-sulfonamide
CID 62658925
(2S)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935690
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936097
N-(2-amino-3-hydroxybutyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64542146
2-methyl-4-[(5-methylthiophen-2-yl)sulfonylamino]butanoic acid
CID 80540211
2,5-dimethyl-N-[2-[[(1R)-1-(5-methyl-1H-pyrazol-4-yl)ethyl]amino]ethyl]thiophene-3-sulfonamide
CID 99852270
5-(ethylsulfamoylamino)-2-methylpentanoic acid
CID 114807097
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2,5-dimethylthiophene-3-sulfonamide
CID 78878041
2,5-dimethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thiophene-3-sulfonamide
CID 97239246

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid (CID 104682966) is 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid is Cc1cc(S(=O)(=O)NCCCC(C)C(=O)O)c(C)s1.
What is the InChIKey of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid?
The InChIKey is WGOKLCKNUPQUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-8(12(14)15)5-4-6-13-19(16,17)11-7-9(2)18-10(11)3/h7-8,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid?
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid has a molecular weight of 305.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).