3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid

C17H18N2O4S — CID 54307656

IUPAC3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
SMILESCC=CCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C17H18N2O4S/c1-2-3-9-19-14-10-13(17(20)21)11-15(24(18,22)23)16(14)12-7-5-4-6-8-12/h2-8,10-11,19H,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeySIQQUIJXFJYGFQ-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.69
Rot. Bonds6

About 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid

3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid (PubChem CID 54307656) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
PubChem CID54307656
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
SMILESCC=CCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccccc1
InChIInChI=1S/C17H18N2O4S/c1-2-3-9-19-14-10-13(17(20)21)11-15(24(18,22)23)16(14)12-7-5-4-6-8-12/h2-8,10-11,19H,9H2,1H3,(H,20,21)(H2,18,22,23)
InChIKeySIQQUIJXFJYGFQ-UHFFFAOYSA-N
XLogP2.69
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.69
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

3-(butylamino)-4-pyridin-3-yl-5-sulfamoylbenzoic acid
CID 56651678
3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid
CID 70589064
3-(dibutylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 66729129
[2-(but-2-enylamino)phenyl]-phenylmethanone
CID 163414634
3,5-dihydroxy-4-phenylbenzoic acid
CID 45116831
4-chloro-3-(ethylamino)-5-sulfamoylbenzoic acid
CID 66729272
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide
CID 21497835
2-bromo-N-[(E)-but-2-enyl]aniline
CID 12064676
3-(2-methylsulfanylethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21498990
CID 131864336
CID 131864336
4-phenoxy-3-sulfamoyl-5-(1,3,3-trideuteriobutylamino)benzoic acid
CID 59827073

Frequently Asked Questions

What is the IUPAC name of 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid?
The IUPAC name of 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid (CID 54307656) is 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid?
The canonical SMILES for 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid is CC=CCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1-c1ccccc1.
What is the InChIKey of 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid?
The InChIKey is SIQQUIJXFJYGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-2-3-9-19-14-10-13(17(20)21)11-15(24(18,22)23)16(14)12-7-5-4-6-8-12/h2-8,10-11,19H,9H2,1H3,(H,20,21)(H2,18,22,23).
What are the key properties of 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid?
3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid has a molecular weight of 346.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 54307656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).