3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid

C22H25ClN2O3S2 — CID 156738860

IUPAC3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
SMILESCS(=O)c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(C2CCCCN2)cc1Cl
InChIInChI=1S/C22H25ClN2O3S2/c1-30(28)21-12-19(16(11-17(21)23)18-4-2-3-9-24-18)25-29-20-10-14(22(26)27)7-8-15(20)13-5-6-13/h7-8,10-13,18,24-25H,2-6,9H2,1H3,(H,26,27)
InChIKeyLJTOAGOOZJIUJL-UHFFFAOYSA-N
MW465.04 g/mol
LogP5.59
Rot. Bonds7

About 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid

3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid (PubChem CID 156738860) has the molecular formula C22H25ClN2O3S2 and a molecular weight of 465.04 g/mol. Its IUPAC name is 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
PubChem CID156738860
Molecular FormulaC22H25ClN2O3S2
Molecular Weight465.04 g/mol
Exact Mass464.10
IUPAC Name3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid
SMILESCS(=O)c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(C2CCCCN2)cc1Cl
InChIInChI=1S/C22H25ClN2O3S2/c1-30(28)21-12-19(16(11-17(21)23)18-4-2-3-9-24-18)25-29-20-10-14(22(26)27)7-8-15(20)13-5-6-13/h7-8,10-13,18,24-25H,2-6,9H2,1H3,(H,26,27)
InChIKeyLJTOAGOOZJIUJL-UHFFFAOYSA-N
XLogP5.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.04
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
The IUPAC name of 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid (CID 156738860) is 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid is CS(=O)c1cc(NSc2cc(C(=O)O)ccc2C2CC2)c(C2CCCCN2)cc1Cl.
What is the InChIKey of 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
The InChIKey is LJTOAGOOZJIUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3S2/c1-30(28)21-12-19(16(11-17(21)23)18-4-2-3-9-24-18)25-29-20-10-14(22(26)27)7-8-15(20)13-5-6-13/h7-8,10-13,18,24-25H,2-6,9H2,1H3,(H,26,27).
What are the key properties of 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid?
3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid has a molecular weight of 465.04 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-methylsulfinyl-2-piperidin-2-ylanilino)sulfanyl-4-cyclopropylbenzoic acid is sourced from PubChem (CID 156738860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).