[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate

C16H21NO4S — CID 166940084

IUPAC[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O[C@@]2(C)C=C[C@H](C)CC2)cc1
InChIInChI=1S/C16H21NO4S/c1-12-4-6-14(7-5-12)22(19,20)17-15(18)21-16(3)10-8-13(2)9-11-16/h4-8,10,13H,9,11H2,1-3H3,(H,17,18)/t13-,16-/m0/s1
InChIKeyGYFJNVQZBVGQJI-BBRMVZONSA-N
MW323.41 g/mol
LogP3.15
Rot. Bonds3

About [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate

[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 166940084) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID166940084
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)NC(=O)O[C@@]2(C)C=C[C@H](C)CC2)cc1
InChIInChI=1S/C16H21NO4S/c1-12-4-6-14(7-5-12)22(19,20)17-15(18)21-16(3)10-8-13(2)9-11-16/h4-8,10,13H,9,11H2,1-3H3,(H,17,18)/t13-,16-/m0/s1
InChIKeyGYFJNVQZBVGQJI-BBRMVZONSA-N
XLogP3.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4S)-4-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate
CID 11005717
1-(1,5-dioxaspiro[5.5]undecan-11-yl)-3-(4-methylphenyl)sulfonylurea
CID 134115577
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 916360
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
4,4-dimethyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 110749471
[(1S,2R)-2-[(4-methylphenyl)sulfonylcarbamoyloxy]cyclopentyl] acetate
CID 10688596
2-methyl-N-(4-methylphenyl)sulfonylpiperidine-1-carboxamide
CID 3434753
sulfamoyl N-(4-methylphenyl)sulfonylcarbamate
CID 10017321
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
1-[(2S,3R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 59004857
N-(4-methylphenyl)sulfonyladamantane-1-carboxamide
CID 159904270

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate (CID 166940084) is [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)NC(=O)O[C@@]2(C)C=C[C@H](C)CC2)cc1.
What is the InChIKey of [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is GYFJNVQZBVGQJI-BBRMVZONSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-12-4-6-14(7-5-12)22(19,20)17-15(18)21-16(3)10-8-13(2)9-11-16/h4-8,10,13H,9,11H2,1-3H3,(H,17,18)/t13-,16-/m0/s1.
What are the key properties of [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate?
[(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 323.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-1,4-dimethylcyclohex-2-en-1-yl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 166940084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).