2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid

C14H21NO5S — CID 65220960

IUPAC2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCCOc1ccc(S(=O)(=O)NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-11-5-7-12(8-6-11)21(18,19)15-9-13(10(2)3)14(16)17/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyYYUCSUPQUIHIIY-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.72
Rot. Bonds8

About 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid

2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid (PubChem CID 65220960) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
PubChem CID65220960
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCCOc1ccc(S(=O)(=O)NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C14H21NO5S/c1-4-20-11-5-7-12(8-6-11)21(18,19)15-9-13(10(2)3)14(16)17/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17)
InChIKeyYYUCSUPQUIHIIY-UHFFFAOYSA-N
XLogP1.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935293
(2S)-2-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119238344
2-[(4-ethoxyphenyl)sulfonylamino]acetate
CID 4244055
(2S)-2-hydroxy-3-[[4-(2-methylpropoxy)phenyl]sulfonylamino]propanoic acid
CID 104935849
N-(2-cyclopropyl-2-hydroxyethyl)-4-ethoxybenzenesulfonamide
CID 63298619
3-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-propan-2-ylpropanamide
CID 78843826
4-ethoxy-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836328
2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
CID 18801854
3-[(4-methoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 54144139
2-[(4-ethoxyphenyl)sulfonylamino]-2-methylpropanoic acid
CID 61261369
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
4-ethoxy-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 47062275

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid (CID 65220960) is 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid is CCOc1ccc(S(=O)(=O)NCC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
The InChIKey is YYUCSUPQUIHIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-4-20-11-5-7-12(8-6-11)21(18,19)15-9-13(10(2)3)14(16)17/h5-8,10,13,15H,4,9H2,1-3H3,(H,16,17).
What are the key properties of 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid?
2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-ethoxyphenyl)sulfonylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).