3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride

C20H22ClNO3S — CID 74935523

IUPAC3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)(c3ccccc3)C(C)C2)cc1
InChIInChI=1S/C20H22ClNO3S/c1-15-8-10-18(11-9-15)26(24,25)22-13-12-20(19(21)23,16(2)14-22)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3
InChIKeyGVTKVMZWJIVGTO-UHFFFAOYSA-N
MW391.92 g/mol
LogP3.73
Rot. Bonds4

About 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride

3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride (PubChem CID 74935523) has the molecular formula C20H22ClNO3S and a molecular weight of 391.92 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
PubChem CID74935523
Molecular FormulaC20H22ClNO3S
Molecular Weight391.92 g/mol
Exact Mass391.10
IUPAC Name3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)(c3ccccc3)C(C)C2)cc1
InChIInChI=1S/C20H22ClNO3S/c1-15-8-10-18(11-9-15)26(24,25)22-13-12-20(19(21)23,16(2)14-22)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3
InChIKeyGVTKVMZWJIVGTO-UHFFFAOYSA-N
XLogP3.73
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 53.73
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

4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 13094250
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241
1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
CID 20511834
1-[(1S,5S,6S)-3-(4-methylphenyl)sulfonyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethanone
CID 139093823
1,2-dimethyl-4-(4-methylphenyl)sulfonylpiperazine
CID 110707656
4-methyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.4]nonane
CID 15398609
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride (CID 74935523) is 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Cl)(c3ccccc3)C(C)C2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride?
The InChIKey is GVTKVMZWJIVGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3S/c1-15-8-10-18(11-9-15)26(24,25)22-13-12-20(19(21)23,16(2)14-22)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride?
3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride has a molecular weight of 391.92 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 74935523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).