4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine

C22H24ClNO2S — CID 174595839

IUPAC4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C3C=CCC=C3Cl)CC2)c2ccccc12
InChIInChI=1S/C22H24ClNO2S/c1-16-10-11-22(20-8-3-2-6-18(16)20)27(25,26)24-14-12-17(13-15-24)19-7-4-5-9-21(19)23/h2-4,6-11,17,19H,5,12-15H2,1H3
InChIKeyUCTUPMFQWYPBLG-UHFFFAOYSA-N
MW401.96 g/mol
LogP5.25
Rot. Bonds3

About 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine

4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine (PubChem CID 174595839) has the molecular formula C22H24ClNO2S and a molecular weight of 401.96 g/mol. Its IUPAC name is 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine.

Molecular Properties

Compound Name4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine
PubChem CID174595839
Molecular FormulaC22H24ClNO2S
Molecular Weight401.96 g/mol
Exact Mass401.12
IUPAC Name4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine
SMILESCc1ccc(S(=O)(=O)N2CCC(C3C=CCC=C3Cl)CC2)c2ccccc12
InChIInChI=1S/C22H24ClNO2S/c1-16-10-11-22(20-8-3-2-6-18(16)20)27(25,26)24-14-12-17(13-15-24)19-7-4-5-9-21(19)23/h2-4,6-11,17,19H,5,12-15H2,1H3
InChIKeyUCTUPMFQWYPBLG-UHFFFAOYSA-N
XLogP5.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.96
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-4-(4-methylnaphthalen-1-yl)sulfonylpiperazine
CID 11949879
1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine
CID 174517692
4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
CID 174503509
6-methyl-1-[1-(4-methylnaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68525207
1-(5-methylnaphthalen-1-yl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 158195809
1-(4-chloronaphthalen-1-yl)sulfonyl-N-methylpiperidin-3-amine
CID 120715283
5-(3-chloropyrrolidin-1-yl)sulfonyl-8-methylquinoline
CID 104774152
1-(1-chloroisoquinolin-5-yl)sulfonyl-N-methylpiperidin-4-amine
CID 14326774
1-[1-(4-chloronaphthalen-1-yl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68529352
[1-(8-methylquinolin-5-yl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963849
1-(benzenesulfonyl)-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 1326765
4-(benzenesulfonyl)-1-(3-chloro-4-methylphenyl)sulfonylpiperidine
CID 90589474

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine?
The IUPAC name of 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine (CID 174595839) is 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine.
What is the SMILES notation for 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine?
The canonical SMILES for 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine is Cc1ccc(S(=O)(=O)N2CCC(C3C=CCC=C3Cl)CC2)c2ccccc12.
What is the InChIKey of 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine?
The InChIKey is UCTUPMFQWYPBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO2S/c1-16-10-11-22(20-8-3-2-6-18(16)20)27(25,26)24-14-12-17(13-15-24)19-7-4-5-9-21(19)23/h2-4,6-11,17,19H,5,12-15H2,1H3.
What are the key properties of 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine?
4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine has a molecular weight of 401.96 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine is sourced from PubChem (CID 174595839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).