6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide

C16H19Cl2NO3S — CID 44612462

IUPAC6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide
SMILESCC1CC=C(C(=O)NS(C)(=O)=O)C(C)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H19Cl2NO3S/c1-10-4-6-12(15(20)19-23(3,21)22)16(2,9-10)11-5-7-13(17)14(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyBFKIVHPBQAQULH-UHFFFAOYSA-N
MW376.31 g/mol
LogP3.68
Rot. Bonds3

About 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide

6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide (PubChem CID 44612462) has the molecular formula C16H19Cl2NO3S and a molecular weight of 376.31 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide
PubChem CID44612462
Molecular FormulaC16H19Cl2NO3S
Molecular Weight376.31 g/mol
Exact Mass375.05
IUPAC Name6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide
SMILESCC1CC=C(C(=O)NS(C)(=O)=O)C(C)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H19Cl2NO3S/c1-10-4-6-12(15(20)19-23(3,21)22)16(2,9-10)11-5-7-13(17)14(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,19,20)
InChIKeyBFKIVHPBQAQULH-UHFFFAOYSA-N
XLogP3.68
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,6R)-6-[4-chloro-3-(trifluoromethyl)phenyl]-4,6-dimethylcyclohexene-1-carboxylic acid
CID 44612589
6-(3,4-dichlorophenyl)-6-methyl-4-phenylcyclohexene-1-carboxylic acid
CID 44612113
methyl 6-(3,4-dichlorophenyl)-2-diethoxyphosphoryloxy-4,6-dimethylcyclohexene-1-carboxylate
CID 67158781
methyl 6-[4-chloro-3-(trifluoromethyl)phenyl]-4-(methoxymethyl)-6-methylcyclohexene-1-carboxylate
CID 86653599
methyl 6-(3,4-dichlorophenyl)-6-hydroxy-2,4-dimethylcyclohexene-1-carboxylate
CID 131730802
3-(3,4-dichlorophenyl)-N-methylsulfonyl-1,2-thiazole-5-carboxamide
CID 146154175
2,2-bis(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
CID 174934692
1-(3,4-dichlorophenyl)-2,5-dimethylcyclohexan-1-ol
CID 64755423
[3-(3,4-dichlorophenyl)-3,5-dimethylcyclohexen-1-yl] diethyl phosphate
CID 68555336
3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide
CID 7039698
2-(3,4-dichlorophenyl)-2-methyl-4-oxoazetidine-1-sulfonyl chloride
CID 64665755
3-(3,4-dichlorophenyl)-N,3-dimethylcyclopentan-1-amine
CID 116539237

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide?
The IUPAC name of 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide (CID 44612462) is 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide?
The canonical SMILES for 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide is CC1CC=C(C(=O)NS(C)(=O)=O)C(C)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide?
The InChIKey is BFKIVHPBQAQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3S/c1-10-4-6-12(15(20)19-23(3,21)22)16(2,9-10)11-5-7-13(17)14(18)8-11/h5-8,10H,4,9H2,1-3H3,(H,19,20).
What are the key properties of 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide?
6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide has a molecular weight of 376.31 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-4,6-dimethyl-N-methylsulfonylcyclohexene-1-carboxamide is sourced from PubChem (CID 44612462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).