3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide

C15H22N4O5S — CID 119394489

IUPAC3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCCN2CCNCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O5S/c1-25(23,24)14-10-12(9-13(11-14)19(21)22)15(20)17-3-2-6-18-7-4-16-5-8-18/h9-11,16H,2-8H2,1H3,(H,17,20)
InChIKeyKOEVWOZOAQSKLZ-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.02
Rot. Bonds7

About 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide

3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide (PubChem CID 119394489) has the molecular formula C15H22N4O5S and a molecular weight of 370.43 g/mol. Its IUPAC name is 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide
PubChem CID119394489
Molecular FormulaC15H22N4O5S
Molecular Weight370.43 g/mol
Exact Mass370.13
IUPAC Name3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCCN2CCNCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H22N4O5S/c1-25(23,24)14-10-12(9-13(11-14)19(21)22)15(20)17-3-2-6-18-7-4-16-5-8-18/h9-11,16H,2-8H2,1H3,(H,17,20)
InChIKeyKOEVWOZOAQSKLZ-UHFFFAOYSA-N
XLogP0.02
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(methylamino)ethyl]-3-methylsulfonyl-5-nitrobenzamide
CID 119504304
3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 47855094
4-(diethylsulfamoyl)-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392771
2-bromo-4-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119392673
2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
5-nitro-N-(3-piperazin-1-ylpropyl)-1H-indazole-3-carboxamide;hydrochloride
CID 119391354
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
3-(methanesulfonamido)-4-methyl-N-(3-piperazin-1-ylpropyl)benzamide
CID 119392350
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
2-methyl-3-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119391123
3-nitro-N-(3-piperazin-1-ylpropyl)-4-pyrrolidin-1-ylbenzamide;hydrochloride
CID 119391857

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide (CID 119394489) is 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide is CS(=O)(=O)c1cc(C(=O)NCCCN2CCNCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
The InChIKey is KOEVWOZOAQSKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O5S/c1-25(23,24)14-10-12(9-13(11-14)19(21)22)15(20)17-3-2-6-18-7-4-16-5-8-18/h9-11,16H,2-8H2,1H3,(H,17,20).
What are the key properties of 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide?
3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide has a molecular weight of 370.43 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 119394489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).