1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid

C14H17ClN2O3S — CID 62659336

IUPAC1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESNc1cc(Cl)ccc1SCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17ClN2O3S/c15-10-1-2-12(11(16)7-10)21-8-13(18)17-5-3-9(4-6-17)14(19)20/h1-2,7,9H,3-6,8,16H2,(H,19,20)
InChIKeyMGHQXDFQUBKWNV-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.34
Rot. Bonds4

About 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 62659336) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID62659336
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESNc1cc(Cl)ccc1SCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C14H17ClN2O3S/c15-10-1-2-12(11(16)7-10)21-8-13(18)17-5-3-9(4-6-17)14(19)20/h1-2,7,9H,3-6,8,16H2,(H,19,20)
InChIKeyMGHQXDFQUBKWNV-UHFFFAOYSA-N
XLogP2.34
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-amino-3-fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 79130465
1-[2-(3,4-difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[2-(2,4-dichloroanilino)acetyl]piperidine-4-carboxylic acid
CID 103232277
2-(2-amino-4-fluorophenyl)sulfanyl-1-(azocan-1-yl)ethanone
CID 43304171
2-(2-amino-4-bromophenyl)sulfanyl-1-piperidin-1-ylethanone
CID 43306100
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934
2-(2-amino-4-chlorophenyl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 43250989
1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylic acid
CID 45341294
2-(2,5-dichlorophenyl)sulfanyl-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029410
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616
1-(5-chloro-2-phenylsulfanylbenzoyl)piperidine-4-carboxylic acid
CID 120512319
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 62659336) is 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid is Nc1cc(Cl)ccc1SCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is MGHQXDFQUBKWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-10-1-2-12(11(16)7-10)21-8-13(18)17-5-3-9(4-6-17)14(19)20/h1-2,7,9H,3-6,8,16H2,(H,19,20).
What are the key properties of 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 328.82 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-amino-4-chlorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 62659336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).