3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide

C20H24N4O5S — CID 108736073

IUPAC3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O5S/c1-15-13-17(5-8-19(15)24(26)27)20(25)21-14-16-3-6-18(7-4-16)30(28,29)23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyFRZSJRYKRKZGHW-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.77
Rot. Bonds6

About 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide

3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide (PubChem CID 108736073) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
PubChem CID108736073
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O5S/c1-15-13-17(5-8-19(15)24(26)27)20(25)21-14-16-3-6-18(7-4-16)30(28,29)23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
InChIKeyFRZSJRYKRKZGHW-UHFFFAOYSA-N
XLogP1.77
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.77
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'}

Analyze 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
CID 108736154
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 25467394
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
4-methyl-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-3-nitrobenzamide
CID 99970857
4-methyl-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-nitrobenzamide
CID 29196462
3-methyl-4-nitro-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]benzamide
CID 41297055
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2694596
N-benzyl-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 50875478
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736122
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide (CID 108736073) is 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide is Cc1cc(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide?
The InChIKey is FRZSJRYKRKZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-15-13-17(5-8-19(15)24(26)27)20(25)21-14-16-3-6-18(7-4-16)30(28,29)23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25).
What are the key properties of 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide?
3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide has a molecular weight of 432.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide is sourced from PubChem (CID 108736073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).