1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine

C18H21ClFNO2S — CID 174517692

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(C2C=CCC=C2F)CC1
InChIInChI=1S/C18H21ClFNO2S/c1-13-16(19)6-4-8-18(13)24(22,23)21-11-9-14(10-12-21)15-5-2-3-7-17(15)20/h2,4-8,14-15H,3,9-12H2,1H3
InChIKeyBMPXDMMOYDXCET-UHFFFAOYSA-N
MW369.89 g/mol
LogP4.48
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine

1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine (PubChem CID 174517692) has the molecular formula C18H21ClFNO2S and a molecular weight of 369.89 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine
PubChem CID174517692
Molecular FormulaC18H21ClFNO2S
Molecular Weight369.89 g/mol
Exact Mass369.10
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(C2C=CCC=C2F)CC1
InChIInChI=1S/C18H21ClFNO2S/c1-13-16(19)6-4-8-18(13)24(22,23)21-11-9-14(10-12-21)15-5-2-3-7-17(15)20/h2,4-8,14-15H,3,9-12H2,1H3
InChIKeyBMPXDMMOYDXCET-UHFFFAOYSA-N
XLogP4.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.48
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

4-(2-chlorocyclohexa-2,5-dien-1-yl)-1-(4-methylnaphthalen-1-yl)sulfonylpiperidine
CID 174595839
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354839
1-(3-chloro-2-methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 47203381
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
4-(2-bromocyclohexa-2,5-dien-1-yl)-1-(4-chloro-2,5-dimethylphenyl)sulfonylpiperidine
CID 174503509
(1S)-1-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 124678233
1-(3-chloro-2-methylphenyl)sulfonyl-4-phenylpiperazine
CID 11951648
1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154164
(2R)-1-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 97039318
1-(3-chloro-2-methylphenyl)sulfonyl-4-naphthalen-2-yloxypiperidine
CID 101248459
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
5-[(3R)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 51966188

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine (CID 174517692) is 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine is Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C2C=CCC=C2F)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine?
The InChIKey is BMPXDMMOYDXCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFNO2S/c1-13-16(19)6-4-8-18(13)24(22,23)21-11-9-14(10-12-21)15-5-2-3-7-17(15)20/h2,4-8,14-15H,3,9-12H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine?
1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine has a molecular weight of 369.89 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-4-(2-fluorocyclohexa-2,5-dien-1-yl)piperidine is sourced from PubChem (CID 174517692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).