1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid

C14H17ClN2O3S — CID 122077985

IUPAC1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(Cl)cc1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H17ClN2O3S/c1-21-12-5-4-10(15)7-11(12)16-14(20)17-6-2-3-9(8-17)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLOLJTGDFRBPWEA-UHFFFAOYSA-N
MW328.82 g/mol
LogP3.39
Rot. Bonds3

About 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid

1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122077985) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
PubChem CID122077985
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
SMILESCSc1ccc(Cl)cc1NC(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H17ClN2O3S/c1-21-12-5-4-10(15)7-11(12)16-14(20)17-6-2-3-9(8-17)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyLOLJTGDFRBPWEA-UHFFFAOYSA-N
XLogP3.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
(3S)-1-[(5-chloro-2-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121106
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
1-[(3-chloro-2-methylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318390
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
(3R)-1-[(2-fluoro-5-methoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120687
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
1-[[1-(4-chloro-2-fluorophenyl)-2-methylpropyl]carbamoyl]piperidine-3-carboxylic acid
CID 122009567
(3S)-1-[(3,5-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125485
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
(3S)-1-[(3,4-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512909
1-[[5-chloro-2-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122093315

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid (CID 122077985) is 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid is CSc1ccc(Cl)cc1NC(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is LOLJTGDFRBPWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c1-21-12-5-4-10(15)7-11(12)16-14(20)17-6-2-3-9(8-17)13(18)19/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid?
1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 328.82 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122077985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).