5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid

C23H28N2O4S — CID 99983404

IUPAC5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NCCc1ccccc1
InChIInChI=1S/C23H28N2O4S/c26-23(27)21-17-20(30(28,29)25-16-14-19-9-5-2-6-10-19)11-12-22(21)24-15-13-18-7-3-1-4-8-18/h1,3-4,7-9,11-12,17,24-25H,2,5-6,10,13-16H2,(H,26,27)
InChIKeyYRXQBKAZSXTBTJ-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.21
Rot. Bonds10

About 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid

5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid (PubChem CID 99983404) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
PubChem CID99983404
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NCCc1ccccc1
InChIInChI=1S/C23H28N2O4S/c26-23(27)21-17-20(30(28,29)25-16-14-19-9-5-2-6-10-19)11-12-22(21)24-15-13-18-7-3-1-4-8-18/h1,3-4,7-9,11-12,17,24-25H,2,5-6,10,13-16H2,(H,26,27)
InChIKeyYRXQBKAZSXTBTJ-UHFFFAOYSA-N
XLogP4.21
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.21
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

2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983421
5-(3-hydroxypropylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983704
2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
5-(cycloheptylsulfamoyl)-2-(2-phenylethylamino)benzoic acid
CID 99983262
5-(benzylsulfamoyl)-2-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99984297
2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
4-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-phenylbenzamide
CID 109059673

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid (CID 99983404) is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NCCc1ccccc1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid?
The InChIKey is YRXQBKAZSXTBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c26-23(27)21-17-20(30(28,29)25-16-14-19-9-5-2-6-10-19)11-12-22(21)24-15-13-18-7-3-1-4-8-18/h1,3-4,7-9,11-12,17,24-25H,2,5-6,10,13-16H2,(H,26,27).
What are the key properties of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid?
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid has a molecular weight of 428.55 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid is sourced from PubChem (CID 99983404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).