1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane

C17H22N4O6S2 — CID 46354022

IUPAC1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane
SMILESCc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H22N4O6S2/c1-13-17(29(26,27)19-10-5-3-4-6-11-19)14(2)20(18-13)28(24,25)16-9-7-8-15(12-16)21(22)23/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyYVQLPBYNUFUORF-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.21
Rot. Bonds5

About 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane

1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane (PubChem CID 46354022) has the molecular formula C17H22N4O6S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane
PubChem CID46354022
Molecular FormulaC17H22N4O6S2
Molecular Weight442.52 g/mol
Exact Mass442.10
IUPAC Name1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane
SMILESCc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H22N4O6S2/c1-13-17(29(26,27)19-10-5-3-4-6-11-19)14(2)20(18-13)28(24,25)16-9-7-8-15(12-16)21(22)23/h7-9,12H,3-6,10-11H2,1-2H3
InChIKeyYVQLPBYNUFUORF-UHFFFAOYSA-N
XLogP2.21
TPSA132.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[3,5-dimethyl-1-[2-(3-nitrophenoxy)ethyl]pyrazol-4-yl]sulfonylpiperidine
CID 112828525
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
2-methyl-4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 46268032
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
4-(4,5-dimethylimidazol-1-yl)-6-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 122345643
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 22579049
4-methyl-1-(3-nitrophenyl)sulfonylpiperidine-4-carbonitrile
CID 104626572
4-[1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 22579045

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane?
The IUPAC name of 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane (CID 46354022) is 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane.
What is the SMILES notation for 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane?
The canonical SMILES for 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane is Cc1nn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(C)c1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane?
The InChIKey is YVQLPBYNUFUORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O6S2/c1-13-17(29(26,27)19-10-5-3-4-6-11-19)14(2)20(18-13)28(24,25)16-9-7-8-15(12-16)21(22)23/h7-9,12H,3-6,10-11H2,1-2H3.
What are the key properties of 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane?
1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane has a molecular weight of 442.52 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-(3-nitrophenyl)sulfonylpyrazol-4-yl]sulfonylazepane is sourced from PubChem (CID 46354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).