1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid

C15H21NO4S — CID 63123877

IUPAC1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-11-4-5-13(12(2)10-11)21(19,20)16-8-6-15(3,7-9-16)14(17)18/h4-5,10H,6-9H2,1-3H3,(H,17,18)
InChIKeyPZTMYZPORWDYIG-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.18
Rot. Bonds3

About 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid

1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid (PubChem CID 63123877) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
PubChem CID63123877
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-11-4-5-13(12(2)10-11)21(19,20)16-8-6-15(3,7-9-16)14(17)18/h4-5,10H,6-9H2,1-3H3,(H,17,18)
InChIKeyPZTMYZPORWDYIG-UHFFFAOYSA-N
XLogP2.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8-(2,4-dimethylphenyl)sulfonyl-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72906878
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
1-(2-methoxyphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid
CID 63123808
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
CID 56806267
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
1-[(2,4-dimethylphenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 65065050
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8730579

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid (CID 63123877) is 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N2CCC(C)(C(=O)O)CC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
The InChIKey is PZTMYZPORWDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-4-5-13(12(2)10-11)21(19,20)16-8-6-15(3,7-9-16)14(17)18/h4-5,10H,6-9H2,1-3H3,(H,17,18).
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid?
1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-4-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).