(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide

C32H30ClN3O3S — CID 6235037

IUPAC(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H30ClN3O3S/c33-30-14-8-7-9-25(30)15-20-31(37)34-28-16-18-29(19-17-28)40(38,39)36-23-21-35(22-24-36)32(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-20,32H,21-24H2,(H,34,37)/b20-15+
InChIKeyJPSJSQXKOLYOGO-HMMYKYKNSA-N
MW572.13 g/mol
LogP6.09
Rot. Bonds8

About (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 6235037) has the molecular formula C32H30ClN3O3S and a molecular weight of 572.13 g/mol. Its IUPAC name is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID6235037
Molecular FormulaC32H30ClN3O3S
Molecular Weight572.13 g/mol
Exact Mass571.17
IUPAC Name(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H30ClN3O3S/c33-30-14-8-7-9-25(30)15-20-31(37)34-28-16-18-29(19-17-28)40(38,39)36-23-21-35(22-24-36)32(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-20,32H,21-24H2,(H,34,37)/b20-15+
InChIKeyJPSJSQXKOLYOGO-HMMYKYKNSA-N
XLogP6.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chlorophenyl)-N-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 1108161
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017
(E)-3-(2-chlorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 17311807
3-phenyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 1334857
(E)-3-(2,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 17070631
N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-2-(2-chlorophenoxy)propanamide
CID 4932144
(E)-N-[4-(azepan-1-ylsulfonyl)phenyl]-3-phenylprop-2-enamide
CID 1185492
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
(E)-3-(3-chlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 2429875
N-[4-(butan-2-ylsulfamoyl)phenyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4691421
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 26202249
N-[[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-(4-chlorophenyl)acetamide
CID 4946637

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide (CID 6235037) is (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)Nc1ccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is JPSJSQXKOLYOGO-HMMYKYKNSA-N. The full InChI is InChI=1S/C32H30ClN3O3S/c33-30-14-8-7-9-25(30)15-20-31(37)34-28-16-18-29(19-17-28)40(38,39)36-23-21-35(22-24-36)32(26-10-3-1-4-11-26)27-12-5-2-6-13-27/h1-20,32H,21-24H2,(H,34,37)/b20-15+.
What are the key properties of (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 572.13 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 6235037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).