2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid

C12H19NO5S2 — CID 120660505

IUPAC2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccsc1S(=O)(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C12H19NO5S2/c1-8(2)6-9(11(14)15)7-13-20(16,17)12-10(18-3)4-5-19-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyZKIPIAVEUDVFID-UHFFFAOYSA-N
MW321.42 g/mol
LogP1.78
Rot. Bonds8

About 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid

2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid (PubChem CID 120660505) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid
PubChem CID120660505
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Name2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccsc1S(=O)(=O)NCC(CC(C)C)C(=O)O
InChIInChI=1S/C12H19NO5S2/c1-8(2)6-9(11(14)15)7-13-20(16,17)12-10(18-3)4-5-19-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,14,15)
InChIKeyZKIPIAVEUDVFID-UHFFFAOYSA-N
XLogP1.78
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2,6-dimethoxyphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660620
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-methoxythiophene-2-sulfonamide;hydrochloride
CID 119976009
N-(4-hydroxybut-2-ynyl)-3-methoxythiophene-2-sulfonamide
CID 126830217
N-(1-amino-4-methylpentan-2-yl)-3-methoxythiophene-2-sulfonamide
CID 119983311
N-(2-aminopentyl)-3-methoxythiophene-2-sulfonamide;hydrochloride
CID 86780765
N-(3-aminobutyl)-3-methoxythiophene-2-sulfonamide;hydrochloride
CID 119972633
3-methoxy-N-[3-(methylamino)propyl]thiophene-2-sulfonamide
CID 119964955
methyl (2S)-2-[[(2-methoxyphenyl)sulfonylamino]methyl]-4-methylpentanoate
CID 95981928
4-methyl-2-[[(5-nitrothiophen-2-yl)sulfonylamino]methyl]pentanoic acid
CID 120660458
4-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]methyl]pentanoic acid
CID 103414340
2-[[(2,5-difluoro-4-methylphenyl)sulfonylamino]methyl]-4-methylpentanoic acid
CID 120660381
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid (CID 120660505) is 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid is COc1ccsc1S(=O)(=O)NCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ZKIPIAVEUDVFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S2/c1-8(2)6-9(11(14)15)7-13-20(16,17)12-10(18-3)4-5-19-12/h4-5,8-9,13H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid?
2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid has a molecular weight of 321.42 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methoxythiophen-2-yl)sulfonylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 120660505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).