3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

C23H25N5O5S — CID 55507070

IUPAC3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C23H25N5O5S/c1-17-15-22(27(25-17)19-9-11-20(12-10-19)28(30)31)24-23(29)18-7-6-8-21(16-18)34(32,33)26-13-4-2-3-5-14-26/h6-12,15-16H,2-5,13-14H2,1H3,(H,24,29)
InChIKeyQPMSNIPSUVLRRS-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.91
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide

3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (PubChem CID 55507070) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
PubChem CID55507070
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
SMILESCc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C23H25N5O5S/c1-17-15-22(27(25-17)19-9-11-20(12-10-19)28(30)31)24-23(29)18-7-6-8-21(16-18)34(32,33)26-13-4-2-3-5-14-26/h6-12,15-16H,2-5,13-14H2,1H3,(H,24,29)
InChIKeyQPMSNIPSUVLRRS-UHFFFAOYSA-N
XLogP3.91
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 55507743
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 112805705
4-fluoro-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 55519474
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55520312
1-(benzenesulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]piperidine-3-carboxamide
CID 55668421
3,5-dimethyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide
CID 55520402
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethylsulfonyl)benzamide
CID 55567376
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
N-[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 112805830
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 55508140
N-[3-[[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]carbamoyl]phenyl]oxolane-2-carboxamide
CID 55543445

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide (CID 55507070) is 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
The InChIKey is QPMSNIPSUVLRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-17-15-22(27(25-17)19-9-11-20(12-10-19)28(30)31)24-23(29)18-7-6-8-21(16-18)34(32,33)26-13-4-2-3-5-14-26/h6-12,15-16H,2-5,13-14H2,1H3,(H,24,29).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide has a molecular weight of 483.55 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]benzamide is sourced from PubChem (CID 55507070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).