N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide

C25H23Cl2N3O2S — CID 2963777

IUPACN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H23Cl2N3O2S/c26-19-3-1-18(2-4-19)25(32)30-15-13-29(14-16-30)22-9-7-21(8-10-22)28-24(31)17-33-23-11-5-20(27)6-12-23/h1-12H,13-17H2,(H,28,31)
InChIKeyDXLMYQCIEIQCPE-UHFFFAOYSA-N
MW500.45 g/mol
LogP5.69
Rot. Bonds6

About N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 2963777) has the molecular formula C25H23Cl2N3O2S and a molecular weight of 500.45 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID2963777
Molecular FormulaC25H23Cl2N3O2S
Molecular Weight500.45 g/mol
Exact Mass499.09
IUPAC NameN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C25H23Cl2N3O2S/c26-19-3-1-18(2-4-19)25(32)30-15-13-29(14-16-30)22-9-7-21(8-10-22)28-24(31)17-33-23-11-5-20(27)6-12-23/h1-12H,13-17H2,(H,28,31)
InChIKeyDXLMYQCIEIQCPE-UHFFFAOYSA-N
XLogP5.69
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 4544621
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 2994878
2-[(4-tert-butyl-1,3-thiazol-2-yl)sulfanyl]-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 3963869
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[(2-phenyl-1H-1,2,4-triazol-2-ium-3-yl)sulfanyl]acetamide
CID 3647929
N-[4-[4-(4-bromobenzoyl)piperazin-1-yl]phenyl]-2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 3934575
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3547516
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3427199
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-[[5-(2-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5125719
3-chloro-N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 4238469
4-chloro-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]benzamide
CID 17335383
[4-(4-chlorophenyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 2169854

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 2963777) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is DXLMYQCIEIQCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2S/c26-19-3-1-18(2-4-19)25(32)30-15-13-29(14-16-30)22-9-7-21(8-10-22)28-24(31)17-33-23-11-5-20(27)6-12-23/h1-12H,13-17H2,(H,28,31).
What are the key properties of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 500.45 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 2963777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).