1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid

C19H19ClN2O3S — CID 122078037

IUPAC1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C19H19ClN2O3S/c20-16-3-1-2-4-17(16)26-15-7-5-14(6-8-15)21-19(25)22-11-9-13(10-12-22)18(23)24/h1-8,13H,9-12H2,(H,21,25)(H,23,24)
InChIKeyGQCSLMLZOJWSDV-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.82
Rot. Bonds4

About 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid

1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122078037) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID122078037
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)CC1
InChIInChI=1S/C19H19ClN2O3S/c20-16-3-1-2-4-17(16)26-15-7-5-14(6-8-15)21-19(25)22-11-9-13(10-12-22)18(23)24/h1-8,13H,9-12H2,(H,21,25)(H,23,24)
InChIKeyGQCSLMLZOJWSDV-UHFFFAOYSA-N
XLogP4.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-(4-methoxyphenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079306
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
1-[[4-(3-phenylpropyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122078818
1-[(2-phenylsulfanylphenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001277
4-N-(3,4-dichlorophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26577149
1-[(2-phenylpyrimidin-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122076993
1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 2113074
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
1-[(3-chloro-4-pyrazol-1-ylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122078984
4-[(2-chlorobenzoyl)amino]-N-phenylpiperidine-1-carboxamide
CID 51324372
4-(2,6-dichlorophenyl)-N-phenylpiperazine-1-carboxamide
CID 113080443
1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16772166

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid (CID 122078037) is 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2ccc(Sc3ccccc3Cl)cc2)CC1.
What is the InChIKey of 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is GQCSLMLZOJWSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-16-3-1-2-4-17(16)26-15-7-5-14(6-8-15)21-19(25)22-11-9-13(10-12-22)18(23)24/h1-8,13H,9-12H2,(H,21,25)(H,23,24).
What are the key properties of 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid?
1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 390.89 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-chlorophenyl)sulfanylphenyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122078037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).