6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C22H24N2O5S — CID 42935051

IUPAC6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C22H24N2O5S/c1-2-24(17-8-4-3-5-9-17)30(28,29)18-14-12-16(13-15-18)23-21(25)19-10-6-7-11-20(19)22(26)27/h3-9,12-15,19-20H,2,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyRTMBCDLUAITJCY-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.51
Rot. Bonds7

About 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 42935051) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID42935051
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C22H24N2O5S/c1-2-24(17-8-4-3-5-9-17)30(28,29)18-14-12-16(13-15-18)23-21(25)19-10-6-7-11-20(19)22(26)27/h3-9,12-15,19-20H,2,10-11H2,1H3,(H,23,25)(H,26,27)
InChIKeyRTMBCDLUAITJCY-UHFFFAOYSA-N
XLogP3.51
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2970022
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
1-(3-chlorophenyl)-3-[4-[ethyl(phenyl)sulfamoyl]phenyl]urea
CID 1226694
2-bromo-N-[4-[ethyl(phenyl)sulfamoyl]phenyl]benzamide
CID 1015438
N-[4-[ethyl(phenyl)sulfamoyl]phenyl]-2-(2-methylphenyl)acetamide
CID 26163250
(1S,6S)-6-[(4-phenoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795296
6-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924442
trans-(1R,2R)-N-[4-(diethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 2112181
trans-(1S,2S)-N-[4-(diethylsulfamoyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 2112182
cis-(1S,2R)-N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]-2-methylcyclopropane-1-carboxamide
CID 129421663
4-[ethyl(phenyl)sulfamoyl]-N-pyridin-4-ylbenzamide
CID 24980451
(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1247054

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 42935051) is 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RTMBCDLUAITJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-2-24(17-8-4-3-5-9-17)30(28,29)18-14-12-16(13-15-18)23-21(25)19-10-6-7-11-20(19)22(26)27/h3-9,12-15,19-20H,2,10-11H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[ethyl(phenyl)sulfamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 42935051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).