3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid

C17H18N2O5S — CID 70589064

IUPAC3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid
SMILESC/C=C/CNc1cc(C(=O)O)ccc1S(=O)(=O)NOc1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-2-3-11-18-15-12-13(17(20)21)9-10-16(15)25(22,23)19-24-14-7-5-4-6-8-14/h2-10,12,18-19H,11H2,1H3,(H,20,21)/b3-2+
InChIKeyIGUOUIBXUWKLHP-NSCUHMNNSA-N
MW362.41 g/mol
LogP2.65
Rot. Bonds8

About 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid

3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid (PubChem CID 70589064) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid
PubChem CID70589064
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid
SMILESC/C=C/CNc1cc(C(=O)O)ccc1S(=O)(=O)NOc1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-2-3-11-18-15-12-13(17(20)21)9-10-16(15)25(22,23)19-24-14-7-5-4-6-8-14/h2-10,12,18-19H,11H2,1H3,(H,20,21)/b3-2+
InChIKeyIGUOUIBXUWKLHP-NSCUHMNNSA-N
XLogP2.65
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 54307656
4-[(4-aminophenoxy)sulfamoyl]-3-(N-ethylanilino)benzoic acid
CID 54511769
4-methoxy-3-[[(E)-3-phenylprop-2-enyl]amino]benzoic acid
CID 17058701
[2-(but-2-enylamino)phenyl]-phenylmethanone
CID 163414634
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584
3-methoxy-4-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 102695281
3-[(E)-but-2-enyl]sulfonyl-4-methoxybenzoic acid
CID 43323257
3-[(E)-but-2-enyl]sulfonyl-4-ethylbenzoic acid
CID 43312415
3,4-diacetamidobenzoic acid
CID 2735923
4-hydroxy-3-(4-phenoxybutanoylamino)benzoic acid
CID 108753979
4-ethyl-3-(2,2,2-trifluoroethoxysulfamoyl)benzoic acid
CID 82712684
3-methoxy-4-(phenylsulfamoyl)benzoic acid
CID 102694630

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid?
The IUPAC name of 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid (CID 70589064) is 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid.
What is the SMILES notation for 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid?
The canonical SMILES for 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid is C/C=C/CNc1cc(C(=O)O)ccc1S(=O)(=O)NOc1ccccc1.
What is the InChIKey of 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid?
The InChIKey is IGUOUIBXUWKLHP-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-2-3-11-18-15-12-13(17(20)21)9-10-16(15)25(22,23)19-24-14-7-5-4-6-8-14/h2-10,12,18-19H,11H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid?
3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid has a molecular weight of 362.41 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-but-2-enyl]amino]-4-(phenoxysulfamoyl)benzoic acid is sourced from PubChem (CID 70589064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).