N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide

C27H25Cl2N3O2S — CID 71949601

IUPACN-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)C=Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C27H25Cl2N3O2S/c28-21-7-10-23(11-8-21)35-19-26(33)30-22-9-12-25(24(29)18-22)31-14-16-32(17-15-31)27(34)13-6-20-4-2-1-3-5-20/h1-13,18H,14-17,19H2,(H,30,33)
InChIKeyAGGVFGQVIKUHNE-UHFFFAOYSA-N
MW526.49 g/mol
LogP6.09
Rot. Bonds7

About N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide

N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 71949601) has the molecular formula C27H25Cl2N3O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID71949601
Molecular FormulaC27H25Cl2N3O2S
Molecular Weight526.49 g/mol
Exact Mass525.10
IUPAC NameN-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)C=Cc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C27H25Cl2N3O2S/c28-21-7-10-23(11-8-21)35-19-26(33)30-22-9-12-25(24(29)18-22)31-14-16-32(17-15-31)27(34)13-6-20-4-2-1-3-5-20/h1-13,18H,14-17,19H2,(H,30,33)
InChIKeyAGGVFGQVIKUHNE-UHFFFAOYSA-N
XLogP6.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-phenylsulfanylacetamide
CID 17354448
2-(4-bromophenyl)-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]acetamide
CID 43914365
N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-iodobenzamide
CID 43914154
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3344499
2-chloro-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]pyridine-3-carboxamide
CID 17354459
5-bromo-N-[3-chloro-4-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 43914254
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-4-methylbenzenesulfonamide
CID 169372116
N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 4001436
2-(4-chlorophenyl)sulfanyl-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 21170031
(E)-N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 17116204
methyl 4-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563563
1-[4-(4-chloro-2-isocyanatophenyl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 169354415

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide (CID 71949601) is N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)Nc1ccc(N2CCN(C(=O)C=Cc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is AGGVFGQVIKUHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N3O2S/c28-21-7-10-23(11-8-21)35-19-26(33)30-22-9-12-25(24(29)18-22)31-14-16-32(17-15-31)27(34)13-6-20-4-2-1-3-5-20/h1-13,18H,14-17,19H2,(H,30,33).
What are the key properties of N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide?
N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 526.49 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 71949601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).