4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide

C25H29ClN4O4S — CID 24980807

IUPAC4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H29ClN4O4S/c1-35-17-11-22(27-24(31)20-9-10-21(26)23(18-20)30(33)34)25(32)29-15-13-28(14-16-29)12-5-8-19-6-3-2-4-7-19/h2-10,18,22H,11-17H2,1H3,(H,27,31)/b8-5+
InChIKeyMWIWPZQFRCAXLJ-VMPITWQZSA-N
MW517.05 g/mol
LogP3.96
Rot. Bonds10

About 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide

4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide (PubChem CID 24980807) has the molecular formula C25H29ClN4O4S and a molecular weight of 517.05 g/mol. Its IUPAC name is 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide
PubChem CID24980807
Molecular FormulaC25H29ClN4O4S
Molecular Weight517.05 g/mol
Exact Mass516.16
IUPAC Name4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H29ClN4O4S/c1-35-17-11-22(27-24(31)20-9-10-21(26)23(18-20)30(33)34)25(32)29-15-13-28(14-16-29)12-5-8-19-6-3-2-4-7-19/h2-10,18,22H,11-17H2,1H3,(H,27,31)/b8-5+
InChIKeyMWIWPZQFRCAXLJ-VMPITWQZSA-N
XLogP3.96
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.05
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Benzamide, 3-nitro-N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]-3-pyrrolidinyl]amino]-2-oxoethyl]-
CID 508729
4-chloro-N-[3-(2-methylpropylcarbamoyl)phenyl]-3-nitrobenzamide
CID 1369299
N-{2-[(2,4-dichlorobenzyl)thio]ethyl}-4-methyl-3-nitrobenzamide
CID 2284919
4-chloro-N-[(2S)-1-[(2,4-dichlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2376687
4-chloro-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 2428279
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-butyl-4-chloro-3-nitrobenzamide
CID 2553259
4-chloro-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 2672709
N'-[(4-chlorophenyl)methyl]-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2932899
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 2949086
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-methyl-3-nitrobenzamide
CID 3143361

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide (CID 24980807) is 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide is CSCCC(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide?
The InChIKey is MWIWPZQFRCAXLJ-VMPITWQZSA-N. The full InChI is InChI=1S/C25H29ClN4O4S/c1-35-17-11-22(27-24(31)20-9-10-21(26)23(18-20)30(33)34)25(32)29-15-13-28(14-16-29)12-5-8-19-6-3-2-4-7-19/h2-10,18,22H,11-17H2,1H3,(H,27,31)/b8-5+.
What are the key properties of 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide?
4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide has a molecular weight of 517.05 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 24980807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).