6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H22N2O5S — CID 42924461

IUPAC6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-11-8-9-12(25(23,24)19(2)3)10-15(11)18-16(20)13-6-4-5-7-14(13)17(21)22/h4-5,8-10,13-14H,6-7H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyKYJGWJJBPQMDCH-UHFFFAOYSA-N
MW366.44 g/mol
LogP1.85
Rot. Bonds5

About 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 42924461) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID42924461
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C17H22N2O5S/c1-11-8-9-12(25(23,24)19(2)3)10-15(11)18-16(20)13-6-4-5-7-14(13)17(21)22/h4-5,8-10,13-14H,6-7H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyKYJGWJJBPQMDCH-UHFFFAOYSA-N
XLogP1.85
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 51.85
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-[[3-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 42924442
(1R,6R)-6-[(2,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 690367
3-[[(1S,6S)-6-carboxycyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoic acid
CID 747110
(1R,2S,3R,4R)-3-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98336486
6-[(3-acetamido-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56814764
6-[(2-methyl-4-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331123
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
3-[[(1R,6S)-6-carboxylatocyclohex-3-ene-1-carbonyl]amino]-4-methylbenzoate
CID 6936152
2-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]benzoic acid
CID 2813889
1-(4-chlorophenyl)sulfonyl-N-[5-(dimethylsulfamoyl)-2-methylphenyl]piperidine-4-carboxamide
CID 100798905
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 26521726

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 42924461) is 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KYJGWJJBPQMDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-11-8-9-12(25(23,24)19(2)3)10-15(11)18-16(20)13-6-4-5-7-14(13)17(21)22/h4-5,8-10,13-14H,6-7H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 366.44 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 42924461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).