1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane

C17H20N4O4S — CID 16797151

IUPAC1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIInChI=1S/C17H20N4O4S/c1-14-3-6-16(7-4-14)26(24,25)20-10-2-9-19(11-12-20)17-8-5-15(13-18-17)21(22)23/h3-8,13H,2,9-12H2,1H3
InChIKeyZDHSEFFLHWCLTI-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.20
Rot. Bonds4

About 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane

1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane (PubChem CID 16797151) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
PubChem CID16797151
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC Name1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1
InChIInChI=1S/C17H20N4O4S/c1-14-3-6-16(7-4-14)26(24,25)20-10-2-9-19(11-12-20)17-8-5-15(13-18-17)21(22)23/h3-8,13H,2,9-12H2,1H3
InChIKeyZDHSEFFLHWCLTI-UHFFFAOYSA-N
XLogP2.20
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
1-(4-ethoxyphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)piperazine
CID 55377896
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 30640158
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
1-(2,4-dimethylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 3713602
4-(5-nitro-2-pyridinyl)-1,4-diazepane-1-carboxylic acid
CID 68559517
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 60505605
4,4-dimethyl-1-(5-nitro-2-pyridinyl)azepane
CID 133323311
1-(3-methylphenyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 27306784
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
2-methyl-4-(4-methylpiperazin-1-yl)-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 46268139

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane (CID 16797151) is 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(c3ccc([N+](=O)[O-])cn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
The InChIKey is ZDHSEFFLHWCLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c1-14-3-6-16(7-4-14)26(24,25)20-10-2-9-19(11-12-20)17-8-5-15(13-18-17)21(22)23/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane?
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane has a molecular weight of 376.44 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane is sourced from PubChem (CID 16797151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).