3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid

C15H19NO4S — CID 43091539

IUPAC3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C15H19NO4S/c17-15(18)13-7-4-8-14(11-13)21(19,20)16-10-9-12-5-2-1-3-6-12/h4-5,7-8,11,16H,1-3,6,9-10H2,(H,17,18)
InChIKeyMCHRWWHGNSMSCW-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.55
Rot. Bonds6

About 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid (PubChem CID 43091539) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
PubChem CID43091539
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C15H19NO4S/c17-15(18)13-7-4-8-14(11-13)21(19,20)16-10-9-12-5-2-1-3-6-12/h4-5,7-8,11,16H,1-3,6,9-10H2,(H,17,18)
InChIKeyMCHRWWHGNSMSCW-UHFFFAOYSA-N
XLogP2.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 110759188
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 109063514
1-(3-chlorobenzoyl)-N-[2-(cyclohexen-1-yl)ethyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248191
4-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-phenylbenzamide
CID 109059673
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
4-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-cyclopropylbenzamide
CID 109058268
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
2-(benzenesulfonamido)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 112991103
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
3-(propylsulfamoyl)benzoic acid
CID 2442822

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid (CID 43091539) is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid?
The InChIKey is MCHRWWHGNSMSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(18)13-7-4-8-14(11-13)21(19,20)16-10-9-12-5-2-1-3-6-12/h4-5,7-8,11,16H,1-3,6,9-10H2,(H,17,18).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid?
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid is sourced from PubChem (CID 43091539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).