4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid

C18H20N2O4S — CID 132654268

IUPAC4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-3-11-19-25(23,24)17-12-15(18(21)22)9-10-16(17)20-13(2)14-7-5-4-6-8-14/h3-10,12-13,19-20H,1,11H2,2H3,(H,21,22)
InChIKeyMHLHWJKHEUZBQC-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.02
Rot. Bonds8

About 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid

4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid (PubChem CID 132654268) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
PubChem CID132654268
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
SMILESC=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)c1ccccc1
InChIInChI=1S/C18H20N2O4S/c1-3-11-19-25(23,24)17-12-15(18(21)22)9-10-16(17)20-13(2)14-7-5-4-6-8-14/h3-10,12-13,19-20H,1,11H2,2H3,(H,21,22)
InChIKeyMHLHWJKHEUZBQC-UHFFFAOYSA-N
XLogP3.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(butan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132650504
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-(benzylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99979027
3-(3-hydroxypropylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978739
4-(1-methoxypropan-2-ylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132651311
3-(2-methoxyethylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978841
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
3-[[(2S)-butan-2-yl]sulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99977879
3-[[(2R)-butan-2-yl]sulfamoyl]-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99977870
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-[[(1R)-1-phenylethyl]amino]-3-sulfamoylbenzoic acid
CID 99977103
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The IUPAC name of 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid (CID 132654268) is 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The canonical SMILES for 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid is C=CCNS(=O)(=O)c1cc(C(=O)O)ccc1NC(C)c1ccccc1.
What is the InChIKey of 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
The InChIKey is MHLHWJKHEUZBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-3-11-19-25(23,24)17-12-15(18(21)22)9-10-16(17)20-13(2)14-7-5-4-6-8-14/h3-10,12-13,19-20H,1,11H2,2H3,(H,21,22).
What are the key properties of 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid?
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid has a molecular weight of 360.44 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid is sourced from PubChem (CID 132654268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).