4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide

C13H18N4O5S — CID 24592331

IUPAC4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O5S/c1-23(21,22)16-6-4-10(5-7-16)15-11-3-2-9(13(14)18)8-12(11)17(19)20/h2-3,8,10,15H,4-7H2,1H3,(H2,14,18)
InChIKeyOOUUIYZTJMYQHD-UHFFFAOYSA-N
MW342.38 g/mol
LogP0.53
Rot. Bonds5

About 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide

4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide (PubChem CID 24592331) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
PubChem CID24592331
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Name4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
SMILESCS(=O)(=O)N1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H18N4O5S/c1-23(21,22)16-6-4-10(5-7-16)15-11-3-2-9(13(14)18)8-12(11)17(19)20/h2-3,8,10,15H,4-7H2,1H3,(H2,14,18)
InChIKeyOOUUIYZTJMYQHD-UHFFFAOYSA-N
XLogP0.53
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 50.53
H-Bond Donors ≤ 52
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 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-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

1-[3-nitro-4-[(1-propylsulfonylpiperidin-4-yl)amino]phenyl]ethanone
CID 60503058
4-[(3-aminocyclobutyl)amino]-3-nitrobenzamide
CID 43599311
4-[(3,4-dimethylcyclohexyl)amino]-3-nitrobenzamide
CID 64743861
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-3-nitrobenzamide
CID 64669798
4-[(3-methylsulfanylcyclopentyl)amino]-3-nitrobenzamide
CID 103704122
4-(cyclopropylamino)-N-(1-methylpiperidin-4-yl)-3-nitrobenzamide
CID 31098173
4-[(2-methyloxan-4-yl)amino]-3-nitrobenzamide
CID 103889115
3-nitro-4-(oxan-3-ylamino)benzamide
CID 55189150
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
3-(cyclohexylamino)-4-nitrobenzamide
CID 82994813
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide (CID 24592331) is 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide is CS(=O)(=O)N1CCC(Nc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide?
The InChIKey is OOUUIYZTJMYQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-23(21,22)16-6-4-10(5-7-16)15-11-3-2-9(13(14)18)8-12(11)17(19)20/h2-3,8,10,15H,4-7H2,1H3,(H2,14,18).
What are the key properties of 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide?
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide has a molecular weight of 342.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide is sourced from PubChem (CID 24592331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).