N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide

C16H17Cl2NO3S — CID 7721704

IUPACN-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide
SMILESCC(C)C1=CC(=O)[C@@](C)(Cl)[C@@H](Cl)C1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17Cl2NO3S/c1-10(2)12-9-13(20)16(3,18)15(17)14(12)19-23(21,22)11-7-5-4-6-8-11/h4-10,15H,1-3H3/t15-,16+/m0/s1
InChIKeyDWZUIUHHYJXENG-JKSUJKDBSA-N
MW374.29 g/mol
LogP3.59
Rot. Bonds3

About N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide

N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide (PubChem CID 7721704) has the molecular formula C16H17Cl2NO3S and a molecular weight of 374.29 g/mol. Its IUPAC name is N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide.

Molecular Properties

Compound NameN-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide
PubChem CID7721704
Molecular FormulaC16H17Cl2NO3S
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC NameN-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide
SMILESCC(C)C1=CC(=O)[C@@](C)(Cl)[C@@H](Cl)C1=NS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H17Cl2NO3S/c1-10(2)12-9-13(20)16(3,18)15(17)14(12)19-23(21,22)11-7-5-4-6-8-11/h4-10,15H,1-3H3/t15-,16+/m0/s1
InChIKeyDWZUIUHHYJXENG-JKSUJKDBSA-N
XLogP3.59
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene)benzenesulfonamide
CID 3518319
N-[(5R,6R)-2,3,5,6-tetrachloro-5-methyl-4-oxocyclohex-2-en-1-ylidene]benzenesulfonamide
CID 7344808
N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612858
(NZ)-3-nitro-N-(3,5,6-trichloro-2,5-dimethyl-4-oxocyclohex-2-en-1-ylidene)benzenesulfonamide
CID 6063235
(NZ)-N-[(1R,4S)-3,3-dichloro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]benzenesulfonamide
CID 134935939
4-chloro-N-(2,3-dichloro-4-oxo-2,3-dihydronaphthalen-1-ylidene)benzenesulfonamide
CID 134612923
(NZ)-N-(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5400956
(NZ)-N-(2-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 6324713
[3-(benzenesulfonylimino)-4-oxonaphthalen-1-yl]-(4-propan-2-ylphenyl)sulfonylazanide
CID 2398561
N-(4-methylsulfonyliminocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 13437743
N-(2,3,5-trichloro-3-methyl-4-oxo-6-propan-2-ylcyclohexa-1,5-dien-1-yl)benzenesulfonamide
CID 4191919
(NZ)-N-(3-bromo-2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)benzenesulfonamide
CID 5449417

Frequently Asked Questions

What is the IUPAC name of N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide?
The IUPAC name of N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide (CID 7721704) is N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide.
What is the SMILES notation for N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide?
The canonical SMILES for N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide is CC(C)C1=CC(=O)[C@@](C)(Cl)[C@@H](Cl)C1=NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide?
The InChIKey is DWZUIUHHYJXENG-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H17Cl2NO3S/c1-10(2)12-9-13(20)16(3,18)15(17)14(12)19-23(21,22)11-7-5-4-6-8-11/h4-10,15H,1-3H3/t15-,16+/m0/s1.
What are the key properties of N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide?
N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide has a molecular weight of 374.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,6S)-5,6-dichloro-5-methyl-4-oxo-2-propan-2-ylcyclohex-2-en-1-ylidene]benzenesulfonamide is sourced from PubChem (CID 7721704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).