4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid

C17H24N2O5S — CID 99978619

IUPAC4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)NCCO)c1
InChIInChI=1S/C17H24N2O5S/c20-11-10-19-25(23,24)16-12-14(17(21)22)6-7-15(16)18-9-8-13-4-2-1-3-5-13/h4,6-7,12,18-20H,1-3,5,8-11H2,(H,21,22)
InChIKeyKNOJPOVYBZKJQL-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.96
Rot. Bonds9

About 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid

4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid (PubChem CID 99978619) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
PubChem CID99978619
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)NCCO)c1
InChIInChI=1S/C17H24N2O5S/c20-11-10-19-25(23,24)16-12-14(17(21)22)6-7-15(16)18-9-8-13-4-2-1-3-5-13/h4,6-7,12,18-20H,1-3,5,8-11H2,(H,21,22)
InChIKeyKNOJPOVYBZKJQL-UHFFFAOYSA-N
XLogP1.96
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
3-(ethylsulfamoyl)-4-(2-hydroxyethylamino)benzoic acid
CID 99977266
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
4-(2-phenylethylamino)-3-(2-phenylethylsulfamoyl)benzoic acid
CID 99979352
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid (CID 99978619) is 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid is O=C(O)c1ccc(NCCC2=CCCCC2)c(S(=O)(=O)NCCO)c1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid?
The InChIKey is KNOJPOVYBZKJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c20-11-10-19-25(23,24)16-12-14(17(21)22)6-7-15(16)18-9-8-13-4-2-1-3-5-13/h4,6-7,12,18-20H,1-3,5,8-11H2,(H,21,22).
What are the key properties of 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid?
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.96, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid is sourced from PubChem (CID 99978619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).