4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid

C20H22ClNO4S — CID 20511849

IUPAC4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3cccc(Cl)c3C)CC2)cc1
InChIInChI=1S/C20H22ClNO4S/c1-14-6-8-16(9-7-14)27(25,26)22-12-10-20(11-13-22,19(23)24)17-4-3-5-18(21)15(17)2/h3-9H,10-13H2,1-2H3,(H,23,24)
InChIKeyZPMQDIHZFCJQON-UHFFFAOYSA-N
MW407.92 g/mol
LogP3.76
Rot. Bonds4

About 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid

4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid (PubChem CID 20511849) has the molecular formula C20H22ClNO4S and a molecular weight of 407.92 g/mol. Its IUPAC name is 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
PubChem CID20511849
Molecular FormulaC20H22ClNO4S
Molecular Weight407.92 g/mol
Exact Mass407.10
IUPAC Name4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3cccc(Cl)c3C)CC2)cc1
InChIInChI=1S/C20H22ClNO4S/c1-14-6-8-16(9-7-14)27(25,26)22-12-10-20(11-13-22,19(23)24)17-4-3-5-18(21)15(17)2/h3-9H,10-13H2,1-2H3,(H,23,24)
InChIKeyZPMQDIHZFCJQON-UHFFFAOYSA-N
XLogP3.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-[3-(trifluoromethyl)phenyl]piperidine-4-carbonyl chloride
CID 20511834
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
1-(4-methylphenyl)sulfonyl-4-phenyl-4-(1-phenylethenyl)piperidine
CID 25147241
[1-(4-methylphenyl)sulfonyl-3-phenylpyrrolidin-3-yl]-phenylmethanone
CID 102402865
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-(benzenesulfonyl)-4,4-dimethylpiperidine
CID 58376409
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 13094250
1-(3-chloro-2-methylphenyl)sulfonyl-2-methylpiperidine-2-carboxylic acid
CID 104595678
4-ethyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 63125722

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid (CID 20511849) is 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C(=O)O)(c3cccc(Cl)c3C)CC2)cc1.
What is the InChIKey of 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
The InChIKey is ZPMQDIHZFCJQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO4S/c1-14-6-8-16(9-7-14)27(25,26)22-12-10-20(11-13-22,19(23)24)17-4-3-5-18(21)15(17)2/h3-9H,10-13H2,1-2H3,(H,23,24).
What are the key properties of 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid?
4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid has a molecular weight of 407.92 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-methylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylic acid is sourced from PubChem (CID 20511849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).