4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid

C13H19NO4S — CID 80540255

IUPAC4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCCc1ccc(S(=O)(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-11-4-6-12(7-5-11)19(17,18)14-9-8-10(2)13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyOWPGUIMUKXTJBD-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.64
Rot. Bonds7

About 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid

4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid (PubChem CID 80540255) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
PubChem CID80540255
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid
SMILESCCc1ccc(S(=O)(=O)NCCC(C)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-11-4-6-12(7-5-11)19(17,18)14-9-8-10(2)13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16)
InChIKeyOWPGUIMUKXTJBD-UHFFFAOYSA-N
XLogP1.64
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-iodophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540438
4-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylbutanoic acid
CID 80540330
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
N-(2-aminoethyl)-4-ethylbenzenesulfonamide
CID 28753957
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
4-[(4-bromo-3-methylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540369
2-[(4-ethylphenyl)sulfonylamino]acetic acid
CID 757399
N-[2-[(4-ethylphenyl)sulfonylamino]ethyl]propanamide
CID 108574101
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
4-[(2,6-dichlorophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540414
2-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 80537664
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid (CID 80540255) is 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid is CCc1ccc(S(=O)(=O)NCCC(C)C(=O)O)cc1.
What is the InChIKey of 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid?
The InChIKey is OWPGUIMUKXTJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-11-4-6-12(7-5-11)19(17,18)14-9-8-10(2)13(15)16/h4-7,10,14H,3,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid?
4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)sulfonylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80540255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).