3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide

C18H20N4O5S — CID 1216483

IUPAC3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1
InChIInChI=1S/C18H20N4O5S/c1-20-8-10-21(11-9-20)28(26,27)17-7-2-4-14(12-17)18(23)19-15-5-3-6-16(13-15)22(24)25/h2-7,12-13H,8-11H2,1H3,(H,19,23)
InChIKeyYNYGHXKQBKUAIJ-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.78
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide

3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide (PubChem CID 1216483) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
PubChem CID1216483
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
SMILESCN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1
InChIInChI=1S/C18H20N4O5S/c1-20-8-10-21(11-9-20)28(26,27)17-7-2-4-14(12-17)18(23)19-15-5-3-6-16(13-15)22(24)25/h2-7,12-13H,8-11H2,1H3,(H,19,23)
InChIKeyYNYGHXKQBKUAIJ-UHFFFAOYSA-N
XLogP1.78
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.78
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-(azepan-1-ylsulfonyl)-N-(3-nitrophenyl)benzamide
CID 1341463
RN-9893
CID 121513880
N-Phenyl-3-(1-piperidinylsulfonyl)benzamide
CID 558837
(2R)-N-hydroxy-1-[4-[(4-nitrobenzoyl)amino]phenyl]sulfonylpyrrolidine-2-carboxamide
CID 162676069
N-{3-[methyl(methylsulfonyl)amino]phenyl}-3-nitrobenzamide
CID 894008
3-[(dimethylamino)sulfonyl]-N-{2-[(4-methyl-1-piperidinyl)carbonyl]phenyl}benzamide
CID 992258
4-methyl-N-(2-{[(2-nitrophenyl)sulfonyl]amino}ethyl)benzamide
CID 2288845
N-benzyl-3-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2315073
N-(3-acetamidophenyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 2482626
3-fluoro-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 6457724
4-methyl-3-[(4-methyl-1-piperazinyl)sulfonyl]-N-phenylbenzamide
CID 6461347
N-[4-(4-ethylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16318701

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide (CID 1216483) is 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide is CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3cccc([N+](=O)[O-])c3)c2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The InChIKey is YNYGHXKQBKUAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-20-8-10-21(11-9-20)28(26,27)17-7-2-4-14(12-17)18(23)19-15-5-3-6-16(13-15)22(24)25/h2-7,12-13H,8-11H2,1H3,(H,19,23).
What are the key properties of 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide has a molecular weight of 404.45 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1216483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).