3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid

C19H21NO5S — CID 87481986

IUPAC3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(CC1CO1)S(=O)(=O)c1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-20(12-17-13-25-17)26(23,24)18-4-2-3-16(11-18)15-8-5-14(6-9-15)7-10-19(21)22/h2-6,8-9,11,17H,7,10,12-13H2,1H3,(H,21,22)
InChIKeyFPOAIVNRNSNJBJ-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.39
Rot. Bonds8

About 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid

3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid (PubChem CID 87481986) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid
PubChem CID87481986
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid
SMILESCN(CC1CO1)S(=O)(=O)c1cccc(-c2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C19H21NO5S/c1-20(12-17-13-25-17)26(23,24)18-4-2-3-16(11-18)15-8-5-14(6-9-15)7-10-19(21)22/h2-6,8-9,11,17H,7,10,12-13H2,1H3,(H,21,22)
InChIKeyFPOAIVNRNSNJBJ-UHFFFAOYSA-N
XLogP2.39
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[3-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]benzoic acid
CID 87481287
3-[3-fluoro-5-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]propanoic acid
CID 87483038
3-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253102
3-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]-5-(trifluoromethoxy)phenyl]propanoic acid
CID 87482915
3-[6-[3-ethyl-4-[methyl-[[(2S)-oxiran-2-yl]methyl]sulfamoyl]phenyl]-2-pyridinyl]propanoic acid
CID 87481575
3-[4-[methyl-[(2-methylcyclopropyl)methyl]sulfamoyl]phenyl]propanoic acid
CID 63866568
2-[[4-[3-ethyl-4-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]methyl]butanoic acid
CID 87253117
N,4-dimethyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 51673993
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
4-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253100
4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 87253101
3-[4-[2-hydroxyethyl(methyl)sulfamoyl]phenyl]propanoic acid
CID 54876098

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid (CID 87481986) is 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid is CN(CC1CO1)S(=O)(=O)c1cccc(-c2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid?
The InChIKey is FPOAIVNRNSNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-20(12-17-13-25-17)26(23,24)18-4-2-3-16(11-18)15-8-5-14(6-9-15)7-10-19(21)22/h2-6,8-9,11,17H,7,10,12-13H2,1H3,(H,21,22).
What are the key properties of 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid?
3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[methyl(oxiran-2-ylmethyl)sulfamoyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 87481986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).