2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

C19H22ClN3O3S2 — CID 1087191

IUPAC2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C19H22ClN3O3S2/c1-28(25,26)23-12-10-22(11-13-23)17-6-4-16(5-7-17)21-19(24)14-27-18-8-2-15(20)3-9-18/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyPMLBASAQPCZXIZ-UHFFFAOYSA-N
MW439.99 g/mol
LogP3.15
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide

2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (PubChem CID 1087191) has the molecular formula C19H22ClN3O3S2 and a molecular weight of 439.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
PubChem CID1087191
Molecular FormulaC19H22ClN3O3S2
Molecular Weight439.99 g/mol
Exact Mass439.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C19H22ClN3O3S2/c1-28(25,26)23-12-10-22(11-13-23)17-6-4-16(5-7-17)21-19(24)14-27-18-8-2-15(20)3-9-18/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyPMLBASAQPCZXIZ-UHFFFAOYSA-N
XLogP3.15
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide (CID 1087191) is 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)CSc3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is PMLBASAQPCZXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S2/c1-28(25,26)23-12-10-22(11-13-23)17-6-4-16(5-7-17)21-19(24)14-27-18-8-2-15(20)3-9-18/h2-9H,10-14H2,1H3,(H,21,24).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide?
2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 439.99 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 1087191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).