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

C14H16N4O5S — CID 47855094

IUPAC3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCCn2cccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O5S/c1-24(22,23)13-9-11(8-12(10-13)18(20)21)14(19)15-4-2-6-17-7-3-5-16-17/h3,5,7-10H,2,4,6H2,1H3,(H,15,19)
InChIKeyVQLBWSWIBDWAOQ-UHFFFAOYSA-N
MW352.37 g/mol
LogP1.01
Rot. Bonds7

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

3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide (PubChem CID 47855094) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
PubChem CID47855094
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Name3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
SMILESCS(=O)(=O)c1cc(C(=O)NCCCn2cccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O5S/c1-24(22,23)13-9-11(8-12(10-13)18(20)21)14(19)15-4-2-6-17-7-3-5-16-17/h3,5,7-10H,2,4,6H2,1H3,(H,15,19)
InChIKeyVQLBWSWIBDWAOQ-UHFFFAOYSA-N
XLogP1.01
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
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-piperazin-1-ylpropyl)benzamide
CID 119394489
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720
2-amino-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115597314
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3,5-dinitrobenzamide
CID 19329823
3,4,5-trimethoxy-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394118
N-[8-[(3,5-dinitrobenzoyl)amino]octyl]-3,5-dinitrobenzamide
CID 4596200
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfonyl-5-nitrobenzamide
CID 47893030
N-(3-pyrazol-1-ylpropyl)pyridine-4-carboxamide
CID 35285072
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
N-(3-methoxypropyl)-3-nitro-5-sulfamoylbenzamide
CID 65375776

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
The IUPAC name of 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide (CID 47855094) is 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide.
What is the SMILES notation for 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
The canonical SMILES for 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide is CS(=O)(=O)c1cc(C(=O)NCCCn2cccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
The InChIKey is VQLBWSWIBDWAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-24(22,23)13-9-11(8-12(10-13)18(20)21)14(19)15-4-2-6-17-7-3-5-16-17/h3,5,7-10H,2,4,6H2,1H3,(H,15,19).
What are the key properties of 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide?
3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide has a molecular weight of 352.37 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-nitro-N-(3-pyrazol-1-ylpropyl)benzamide is sourced from PubChem (CID 47855094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).