6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid

C14H16N2O5S — CID 4678502

IUPAC6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16N2O5S/c17-13(11-8-4-5-9-12(11)14(18)19)15-16-22(20,21)10-6-2-1-3-7-10/h1-7,11-12,16H,8-9H2,(H,15,17)(H,18,19)
InChIKeyOZYKAPYUXWUNEV-UHFFFAOYSA-N
MW324.36 g/mol
LogP0.66
Rot. Bonds5

About 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 4678502) has the molecular formula C14H16N2O5S and a molecular weight of 324.36 g/mol. Its IUPAC name is 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID4678502
Molecular FormulaC14H16N2O5S
Molecular Weight324.36 g/mol
Exact Mass324.08
IUPAC Name6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H16N2O5S/c17-13(11-8-4-5-9-12(11)14(18)19)15-16-22(20,21)10-6-2-1-3-7-10/h1-7,11-12,16H,8-9H2,(H,15,17)(H,18,19)
InChIKeyOZYKAPYUXWUNEV-UHFFFAOYSA-N
XLogP0.66
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646
6-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924442
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
sodium N'-(benzenesulfonyl)benzohydrazide
CID 54612136
6-(2-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2900767
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
N'-(benzenesulfonyl)naphthalene-2-carbohydrazide
CID 91444236
6-[[carboxy(phenyl)methyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 5082328
6-[[4-(quinoxalin-2-ylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2933220

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 4678502) is 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NNS(=O)(=O)c1ccccc1.
What is the InChIKey of 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OZYKAPYUXWUNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5S/c17-13(11-8-4-5-9-12(11)14(18)19)15-16-22(20,21)10-6-2-1-3-7-10/h1-7,11-12,16H,8-9H2,(H,15,17)(H,18,19).
What are the key properties of 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonamidocarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 4678502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).