3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

C21H23ClFNO3S — CID 90589673

IUPAC3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClFNO3S/c1-15-14-16(2-8-20(15)22)3-9-21(25)24-12-10-19(11-13-24)28(26,27)18-6-4-17(23)5-7-18/h2,4-8,14,19H,3,9-13H2,1H3
InChIKeySOLAFFMAZYSRRR-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.19
Rot. Bonds5

About 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one

3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (PubChem CID 90589673) has the molecular formula C21H23ClFNO3S and a molecular weight of 423.94 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
PubChem CID90589673
Molecular FormulaC21H23ClFNO3S
Molecular Weight423.94 g/mol
Exact Mass423.11
IUPAC Name3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClFNO3S/c1-15-14-16(2-8-20(15)22)3-9-21(25)24-12-10-19(11-13-24)28(26,27)18-6-4-17(23)5-7-18/h2,4-8,14,19H,3,9-13H2,1H3
InChIKeySOLAFFMAZYSRRR-UHFFFAOYSA-N
XLogP4.19
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-fluorophenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589669
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 90589590
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 121140114
3-(3-bromo-4-methoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 90589647
3-(4-chloro-3-methylphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 145472611
1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]pentan-1-one
CID 90589548
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(4-fluoro-3-methylphenyl)propan-1-one
CID 90586674
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
3-(4-chloro-3-methylphenyl)-1-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 129356427
2-(3,4-dimethoxyphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]ethanone
CID 90589610
2-[1-[3-(4-chloro-3-fluorophenyl)propanoyl]piperidin-4-yl]sulfonyl-N-methylacetamide
CID 71809132

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one (CID 90589673) is 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
The InChIKey is SOLAFFMAZYSRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO3S/c1-15-14-16(2-8-20(15)22)3-9-21(25)24-12-10-19(11-13-24)28(26,27)18-6-4-17(23)5-7-18/h2,4-8,14,19H,3,9-13H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one?
3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one has a molecular weight of 423.94 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 90589673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).