5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid

C12H19NO4S2 — CID 82017296

IUPAC5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)CCC(=O)O)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-8(4-5-12(14)15)7-13-19(16,17)11-6-9(2)18-10(11)3/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyOWDRRGRJSVRBKU-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.14
Rot. Bonds7

About 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid

5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid (PubChem CID 82017296) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
PubChem CID82017296
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
SMILESCc1cc(S(=O)(=O)NCC(C)CCC(=O)O)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-8(4-5-12(14)15)7-13-19(16,17)11-6-9(2)18-10(11)3/h6,8,13H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyOWDRRGRJSVRBKU-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

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Related Compounds

5-[(5-bromo-2-methylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 82683810
5-[(2,5-dibromothiophen-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 82683979
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682966
5-[(5-chloro-4-methylthiophen-2-yl)sulfonylamino]-4-methylpentanoic acid
CID 103099828
N-(2-amino-3-hydroxybutyl)-2,5-dimethylthiophene-3-sulfonamide
CID 64542146
5-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683197
2,5-dimethyl-N-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thiophene-3-sulfonamide
CID 97239246
5-[(3,4-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683500
(2R)-2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933846
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
5-[(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683360
2-[4-[(2,5-dimethylthiophen-3-yl)sulfonylamino]phenyl]acetic acid
CID 43238239

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid (CID 82017296) is 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid is Cc1cc(S(=O)(=O)NCC(C)CCC(=O)O)c(C)s1.
What is the InChIKey of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid?
The InChIKey is OWDRRGRJSVRBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-8(4-5-12(14)15)7-13-19(16,17)11-6-9(2)18-10(11)3/h6,8,13H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-methylpentanoic acid?
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-4-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]-4-methylpentanoic acid is sourced from PubChem (CID 82017296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).