4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide

C21H24N4O6S — CID 43995324

IUPAC4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H24N4O6S/c1-16-6-8-20(9-7-16)32(30,31)24(15-18-4-3-5-19(14-18)25(28)29)21(27)23-12-10-22(11-13-23)17(2)26/h3-9,14H,10-13,15H2,1-2H3
InChIKeyJMCMJFDJCNXVJB-UHFFFAOYSA-N
MW460.51 g/mol
LogP2.38
Rot. Bonds5

About 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide

4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide (PubChem CID 43995324) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
PubChem CID43995324
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C21H24N4O6S/c1-16-6-8-20(9-7-16)32(30,31)24(15-18-4-3-5-19(14-18)25(28)29)21(27)23-12-10-22(11-13-23)17(2)26/h3-9,14H,10-13,15H2,1-2H3
InChIKeyJMCMJFDJCNXVJB-UHFFFAOYSA-N
XLogP2.38
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.38
H-Bond Donors ≤ 50
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

N-benzyl-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 43995446
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 7388130
N-[(4-fluorophenyl)methyl]-4-(furan-2-carbonyl)-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 43995364
1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
CID 20600738
4-methylbenzenesulfonic acid;N-methyl-1-(3-nitrophenyl)methanesulfonamide
CID 174190837
N-[(3S)-3-amino-5,5,5-trifluoro-2-oxopentyl]-4-methyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 70092789
1-(4-methylphenyl)sulfonyl-4-[(3-nitrophenyl)methyl]piperazine
CID 1364878
1-(4-methylphenyl)sulfonyl-2-[(3-nitrophenyl)methylsulfanyl]-4,5-dihydroimidazole
CID 2148836
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
N,4-dimethyl-N-[4-[4-(3-nitrophenyl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 55780841
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-3-nitrobenzamide
CID 10862483

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide (CID 43995324) is 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)N(Cc2cccc([N+](=O)[O-])c2)S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is JMCMJFDJCNXVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-16-6-8-20(9-7-16)32(30,31)24(15-18-4-3-5-19(14-18)25(28)29)21(27)23-12-10-22(11-13-23)17(2)26/h3-9,14H,10-13,15H2,1-2H3.
What are the key properties of 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide?
4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 460.51 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(4-methylphenyl)sulfonyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 43995324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).