N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide

C16H22ClNO2S — CID 122209576

IUPACN-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C2C/C=C\C(Cl)CCC2)cc1
InChIInChI=1S/C16H22ClNO2S/c1-13-9-11-16(12-10-13)21(19,20)18(2)15-7-3-5-14(17)6-4-8-15/h3,5,9-12,14-15H,4,6-8H2,1-2H3/b5-3-
InChIKeyAXBMXMBGXOPWHK-HYXAFXHYSA-N
MW327.88 g/mol
LogP3.72
Rot. Bonds3

About N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide

N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 122209576) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID122209576
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC NameN-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)C2C/C=C\C(Cl)CCC2)cc1
InChIInChI=1S/C16H22ClNO2S/c1-13-9-11-16(12-10-13)21(19,20)18(2)15-7-3-5-14(17)6-4-8-15/h3,5,9-12,14-15H,4,6-8H2,1-2H3/b5-3-
InChIKeyAXBMXMBGXOPWHK-HYXAFXHYSA-N
XLogP3.72
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(azepan-4-yl)-N,4-dimethylbenzenesulfonamide
CID 107173095
4-bromo-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650716
N-cyclohex-2-en-1-yl-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 71084250
N-[(2S,3R)-2-chlorooxan-3-yl]-N,4-dimethylbenzenesulfonamide
CID 122209577
4-bromo-N-cyclopentyl-N-methylbenzenesulfonamide
CID 28632510
4-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213257
4-cyano-N-cyclobutyl-N-methylbenzenesulfonamide
CID 115650712
N-[(1R,2R,3R)-2,3-dihydroxycycloheptyl]-N,4-dimethylbenzenesulfonamide
CID 110125865
N-cyclohexyl-4-fluoro-N,3-dimethylbenzenesulfonamide
CID 892144
N-(2-aminoethyl)-N-cyclopentyl-4-methylbenzenesulfonamide
CID 63765049
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 43042174
4-cyano-N-cycloheptyl-N-methylbenzenesulfonamide
CID 18129528

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide (CID 122209576) is N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)C2C/C=C\C(Cl)CCC2)cc1.
What is the InChIKey of N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is AXBMXMBGXOPWHK-HYXAFXHYSA-N. The full InChI is InChI=1S/C16H22ClNO2S/c1-13-9-11-16(12-10-13)21(19,20)18(2)15-7-3-5-14(17)6-4-8-15/h3,5,9-12,14-15H,4,6-8H2,1-2H3/b5-3-.
What are the key properties of N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide?
N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 327.88 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-chlorocyclooct-3-en-1-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 122209576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).