1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride

C20H19ClF3NO3S — CID 20511834

IUPAC1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H19ClF3NO3S/c1-14-5-7-17(8-6-14)29(27,28)25-11-9-19(10-12-25,18(21)26)15-3-2-4-16(13-15)20(22,23)24/h2-8,13H,9-12H2,1H3
InChIKeyYEXVKPVHKVOTBS-UHFFFAOYSA-N
MW445.89 g/mol
LogP4.50
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride

1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride (PubChem CID 20511834) has the molecular formula C20H19ClF3NO3S and a molecular weight of 445.89 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
PubChem CID20511834
Molecular FormulaC20H19ClF3NO3S
Molecular Weight445.89 g/mol
Exact Mass445.07
IUPAC Name1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H19ClF3NO3S/c1-14-5-7-17(8-6-14)29(27,28)25-11-9-19(10-12-25,18(21)26)15-3-2-4-16(13-15)20(22,23)24/h2-8,13H,9-12H2,1H3
InChIKeyYEXVKPVHKVOTBS-UHFFFAOYSA-N
XLogP4.50
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-amino-1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 102386042
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 24677649
1-(3-chlorophenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 3282411
1-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-4-phenylpiperidine-4-carboxylic acid
CID 45472651
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 20933691
(3R)-1-(4-methylphenyl)sulfonyl-4,5-diphenyl-3-[3-(trifluoromethyl)phenyl]-2,6-dihydropyridin-3-ol
CID 162414046
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 26202322
4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 20511849
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
4-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 152780099

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride (CID 20511834) is 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride?
The InChIKey is YEXVKPVHKVOTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO3S/c1-14-5-7-17(8-6-14)29(27,28)25-11-9-19(10-12-25,18(21)26)15-3-2-4-16(13-15)20(22,23)24/h2-8,13H,9-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride?
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride has a molecular weight of 445.89 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride is sourced from PubChem (CID 20511834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).