2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid

C18H19ClN2O2S — CID 68793685

IUPAC2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1(Nc1ccccc1)Sc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O2S/c19-15-10-4-5-11-16(15)24-18(20-14-8-2-1-3-9-14)12-6-7-13-21(18)17(22)23/h1-5,8-11,20H,6-7,12-13H2,(H,22,23)
InChIKeyHQKXHJMWNIKIQN-UHFFFAOYSA-N
MW362.88 g/mol
LogP5.36
Rot. Bonds4

About 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid

2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid (PubChem CID 68793685) has the molecular formula C18H19ClN2O2S and a molecular weight of 362.88 g/mol. Its IUPAC name is 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid
PubChem CID68793685
Molecular FormulaC18H19ClN2O2S
Molecular Weight362.88 g/mol
Exact Mass362.09
IUPAC Name2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid
SMILESO=C(O)N1CCCCC1(Nc1ccccc1)Sc1ccccc1Cl
InChIInChI=1S/C18H19ClN2O2S/c19-15-10-4-5-11-16(15)24-18(20-14-8-2-1-3-9-14)12-6-7-13-21(18)17(22)23/h1-5,8-11,20H,6-7,12-13H2,(H,22,23)
InChIKeyHQKXHJMWNIKIQN-UHFFFAOYSA-N
XLogP5.36
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.88
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid?
The IUPAC name of 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid (CID 68793685) is 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid.
What is the SMILES notation for 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid?
The canonical SMILES for 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid is O=C(O)N1CCCCC1(Nc1ccccc1)Sc1ccccc1Cl.
What is the InChIKey of 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid?
The InChIKey is HQKXHJMWNIKIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O2S/c19-15-10-4-5-11-16(15)24-18(20-14-8-2-1-3-9-14)12-6-7-13-21(18)17(22)23/h1-5,8-11,20H,6-7,12-13H2,(H,22,23).
What are the key properties of 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid?
2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid has a molecular weight of 362.88 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-2-(2-chlorophenyl)sulfanylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68793685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).