2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid

C18H26N2O4S — CID 99981613

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
SMILESCCCNS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C18H26N2O4S/c1-2-11-20-25(23,24)15-8-9-17(16(13-15)18(21)22)19-12-10-14-6-4-3-5-7-14/h6,8-9,13,19-20H,2-5,7,10-12H2,1H3,(H,21,22)
InChIKeyZCJXOAZSQAPSPH-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.38
Rot. Bonds9

About 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid

2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid (PubChem CID 99981613) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
PubChem CID99981613
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
SMILESCCCNS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C18H26N2O4S/c1-2-11-20-25(23,24)15-8-9-17(16(13-15)18(21)22)19-12-10-14-6-4-3-5-7-14/h6,8-9,13,19-20H,2-5,7,10-12H2,1H3,(H,21,22)
InChIKeyZCJXOAZSQAPSPH-UHFFFAOYSA-N
XLogP3.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.38
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

5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983421
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
2-(cyclopentylamino)-5-(propylsulfamoyl)benzoic acid
CID 99981604
2-(butylamino)-5-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99983490
5-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-2-(propylamino)benzoic acid
CID 99984969
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid (CID 99981613) is 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid is CCCNS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid?
The InChIKey is ZCJXOAZSQAPSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-2-11-20-25(23,24)15-8-9-17(16(13-15)18(21)22)19-12-10-14-6-4-3-5-7-14/h6,8-9,13,19-20H,2-5,7,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid has a molecular weight of 366.48 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid is sourced from PubChem (CID 99981613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).