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

C17H24N2O4S — CID 99988628

IUPAC5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
SMILESCCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O
InChIInChI=1S/C17H24N2O4S/c1-2-18-16-9-8-14(12-15(16)17(20)21)24(22,23)19-11-10-13-6-4-3-5-7-13/h6,8-9,12,18-19H,2-5,7,10-11H2,1H3,(H,20,21)
InChIKeyPQTIWBQDHGRIQV-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.99
Rot. Bonds8

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

5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid (PubChem CID 99988628) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
PubChem CID99988628
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
SMILESCCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O
InChIInChI=1S/C17H24N2O4S/c1-2-18-16-9-8-14(12-15(16)17(20)21)24(22,23)19-11-10-13-6-4-3-5-7-13/h6,8-9,12,18-19H,2-5,7,10-11H2,1H3,(H,20,21)
InChIKeyPQTIWBQDHGRIQV-UHFFFAOYSA-N
XLogP2.99
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.99
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-(2-phenylethylamino)benzoic acid
CID 99983404
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
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
2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
2-(ethylamino)-5-(3-hydroxypropylsulfamoyl)benzoic acid
CID 99988211
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 110759188
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
N-[[4-[2-(cyclohexen-1-yl)ethylsulfamoyl]phenyl]methyl]acetamide
CID 31481407
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-(ethylamino)benzoic acid?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid (CID 99988628) is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid is CCNc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid?
The InChIKey is PQTIWBQDHGRIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-2-18-16-9-8-14(12-15(16)17(20)21)24(22,23)19-11-10-13-6-4-3-5-7-13/h6,8-9,12,18-19H,2-5,7,10-11H2,1H3,(H,20,21).
What are the key properties of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid?
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid has a molecular weight of 352.46 g/mol, XLogP of 2.99, 8 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-(ethylamino)benzoic acid is sourced from PubChem (CID 99988628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).