1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid

C15H20N2O5S — CID 122095072

IUPAC1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCCC(C(=O)O)C2)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H20N2O5S/c1-10-5-6-12(13(8-10)23(2,21)22)16-15(20)17-7-3-4-11(9-17)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQCNIGQPCEAVUGT-UHFFFAOYSA-N
MW340.40 g/mol
LogP1.73
Rot. Bonds3

About 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122095072) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122095072
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)N2CCCC(C(=O)O)C2)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H20N2O5S/c1-10-5-6-12(13(8-10)23(2,21)22)16-15(20)17-7-3-4-11(9-17)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyQCNIGQPCEAVUGT-UHFFFAOYSA-N
XLogP1.73
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122095076
(3aS,6aR)-2-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095074
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
1-[(2-bromo-5-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82766636
1-[(4-bromo-3-methoxycarbonyl-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122091493
1-[[2-(4-methylphenoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122074253
1-[(2,4,5-trimethoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087120
(3S)-1-[(2,6-dibromo-4-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120967
1-[(2-bromo-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318584
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122095072) is 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid is Cc1ccc(NC(=O)N2CCCC(C(=O)O)C2)c(S(C)(=O)=O)c1.
What is the InChIKey of 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is QCNIGQPCEAVUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-10-5-6-12(13(8-10)23(2,21)22)16-15(20)17-7-3-4-11(9-17)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-2-methylsulfonylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122095072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).