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

C20H24N4O5S — CID 18580938

IUPAC4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H24N4O5S/c1-16-3-9-19(10-4-16)30(28,29)23(20(25)22-13-11-21(2)12-14-22)15-17-5-7-18(8-6-17)24(26)27/h3-10H,11-15H2,1-2H3
InChIKeyALMWASWXOZXQFC-UHFFFAOYSA-N
MW432.50 g/mol
LogP2.46
Rot. Bonds5

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

4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide (PubChem CID 18580938) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide
PubChem CID18580938
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H24N4O5S/c1-16-3-9-19(10-4-16)30(28,29)23(20(25)22-13-11-21(2)12-14-22)15-17-5-7-18(8-6-17)24(26)27/h3-10H,11-15H2,1-2H3
InChIKeyALMWASWXOZXQFC-UHFFFAOYSA-N
XLogP2.46
TPSA104.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 52.46
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-[2-(4-methylphenylamino)-5-nitrobenzenesulfonyl]-piperidine-1-carboxamide
CID 11647396
N-((R)-4-{4-[1-Allyl-3-(4-nitro-benzyl)-ureido]-piperidin-1-yl}-2-phenyl-butyl)-N-methyl-benzenesulfonamide
CID 44461741
1-Benzyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1049874
N-hydroxy-2-[(4-methylphenyl)sulfonylcarbamoyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 44312197
4-[(3,4-dimethylphenyl)sulfonyl]-N-methyl-N-(4-methylphenyl)-1-piperazinecarboxamide
CID 991665
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
1,3-Dimethyl-5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-nitrobenzimidazol-2-one
CID 2978474
(E)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 9495986
2-[1-(4-nitro-benzyl)-(sulfonyl-(2-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10502327
2-[1-(4-nitro-benzyl)-(sulfonyl-(4-methylbenzene))-ureido]-N-Hydroxy-acetamide
CID 10550145
2-[1-(4-nitro-benzyl)-(sulfonyl-(4-fluorobenzene))-ureido]-N-Hydroxy-acetamide
CID 10693698
N-Hydroxy-2-[(4-nitro-benzyl)-(toluene-4-sulfonyl)-amino]-acetamide
CID 10785952

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide (CID 18580938) is 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide is Cc1ccc(S(=O)(=O)N(Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is ALMWASWXOZXQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-16-3-9-19(10-4-16)30(28,29)23(20(25)22-13-11-21(2)12-14-22)15-17-5-7-18(8-6-17)24(26)27/h3-10H,11-15H2,1-2H3.
What are the key properties of 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide?
4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 432.50 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylphenyl)sulfonyl-N-[(4-nitrophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 18580938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).