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

C20H30N2O4S — CID 132659954

IUPAC2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
SMILESCCCC(C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C20H30N2O4S/c1-3-7-15(2)22-27(25,26)17-10-11-19(18(14-17)20(23)24)21-13-12-16-8-5-4-6-9-16/h8,10-11,14-15,21-22H,3-7,9,12-13H2,1-2H3,(H,23,24)
InChIKeyAGZIWZXEMPESAH-UHFFFAOYSA-N
MW394.54 g/mol
LogP4.15
Rot. Bonds10

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

2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid (PubChem CID 132659954) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
PubChem CID132659954
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
SMILESCCCC(C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C20H30N2O4S/c1-3-7-15(2)22-27(25,26)17-10-11-19(18(14-17)20(23)24)21-13-12-16-8-5-4-6-9-16/h8,10-11,14-15,21-22H,3-7,9,12-13H2,1-2H3,(H,23,24)
InChIKeyAGZIWZXEMPESAH-UHFFFAOYSA-N
XLogP4.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.15
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-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
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-(butylamino)benzoic acid
CID 99982166
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
2-(butan-2-ylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652397
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
N-[2-(cyclohexen-1-yl)ethyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55604780

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid (CID 132659954) is 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid is CCCC(C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid?
The InChIKey is AGZIWZXEMPESAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-3-7-15(2)22-27(25,26)17-10-11-19(18(14-17)20(23)24)21-13-12-16-8-5-4-6-9-16/h8,10-11,14-15,21-22H,3-7,9,12-13H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid?
2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid has a molecular weight of 394.54 g/mol, XLogP of 4.15, 10 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-(pentan-2-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 132659954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).