N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide

C18H20N4O5S — CID 4655333

IUPACN-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O5S/c1-28(26,27)21-11-9-20(10-12-21)17-8-3-2-7-16(17)19-18(23)14-5-4-6-15(13-14)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyKDNHHIBAWOXFEM-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.93
Rot. Bonds5

About N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide

N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide (PubChem CID 4655333) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
PubChem CID4655333
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC NameN-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H20N4O5S/c1-28(26,27)21-11-9-20(10-12-21)17-8-3-2-7-16(17)19-18(23)14-5-4-6-15(13-14)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23)
InChIKeyKDNHHIBAWOXFEM-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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-ethoxy-N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 3557458
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
N-[2-(4-methylpiperazin-1-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55359411
methyl 3-[(3-nitrobenzoyl)amino]-4-pyrrolidin-1-ylbenzoate
CID 55516795
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methylsulfonylbenzamide
CID 57327123
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
CID 16929983
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
CID 2966063
N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17317461
N-(2-methoxy-5-nitrophenyl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43923825

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide (CID 4655333) is N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide is CS(=O)(=O)N1CCN(c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
The InChIKey is KDNHHIBAWOXFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-28(26,27)21-11-9-20(10-12-21)17-8-3-2-7-16(17)19-18(23)14-5-4-6-15(13-14)22(24)25/h2-8,13H,9-12H2,1H3,(H,19,23).
What are the key properties of N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide?
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide has a molecular weight of 404.45 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 4655333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).