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

C20H24N4O5S — CID 108736154

IUPAC2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O5S/c1-15-18(4-3-5-19(15)24(26)27)20(25)21-14-16-6-8-17(9-7-16)30(28,29)23-12-10-22(2)11-13-23/h3-9H,10-14H2,1-2H3,(H,21,25)
InChIKeyBSHOCJKGVDSYQU-UHFFFAOYSA-N
MW432.50 g/mol
LogP1.77
Rot. Bonds6

About 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide

2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide (PubChem CID 108736154) has the molecular formula C20H24N4O5S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
PubChem CID108736154
Molecular FormulaC20H24N4O5S
Molecular Weight432.50 g/mol
Exact Mass432.15
IUPAC Name2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide
SMILESCc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C20H24N4O5S/c1-15-18(4-3-5-19(15)24(26)27)20(25)21-14-16-6-8-17(9-7-16)30(28,29)23-12-10-22(2)11-13-23/h3-9H,10-14H2,1-2H3,(H,21,25)
InChIKeyBSHOCJKGVDSYQU-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'}

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Related Compounds

3-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-4-nitrobenzamide
CID 108736073
2-methyl-3,5-dinitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 108736202
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
2-chloro-6-fluoro-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide
CID 108736084
methyl 3-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylcarbamoyl]benzoate
CID 108736156
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
2-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-nitrobenzamide
CID 75880230
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-nitrobenzamide
CID 17070151
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 7809130
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-nitrobenzamide
CID 16960953
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide?
The IUPAC name of 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide (CID 108736154) is 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide is Cc1c(C(=O)NCc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide?
The InChIKey is BSHOCJKGVDSYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5S/c1-15-18(4-3-5-19(15)24(26)27)20(25)21-14-16-6-8-17(9-7-16)30(28,29)23-12-10-22(2)11-13-23/h3-9H,10-14H2,1-2H3,(H,21,25).
What are the key properties of 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide?
2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-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 2-methyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 108736154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).