4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile

C19H20N4O4S — CID 16797153

IUPAC4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H20N4O4S/c1-15-3-6-17(7-4-15)28(26,27)22-10-2-9-21(11-12-22)18-8-5-16(14-20)13-19(18)23(24)25/h3-8,13H,2,9-12H2,1H3
InChIKeyQUSISPRBHDJPIS-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.68
Rot. Bonds4

About 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile

4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile (PubChem CID 16797153) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
PubChem CID16797153
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
SMILESCc1ccc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C19H20N4O4S/c1-15-3-6-17(7-4-15)28(26,27)22-10-2-9-21(11-12-22)18-8-5-16(14-20)13-19(18)23(24)25/h3-8,13H,2,9-12H2,1H3
InChIKeyQUSISPRBHDJPIS-UHFFFAOYSA-N
XLogP2.68
TPSA107.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.68
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-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 18267203
4-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-3-nitrobenzonitrile
CID 29107230
1-methylsulfonyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 24632022
1-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 2885410
1-(4-chloro-2-nitrophenyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 2885451
N-(5-cyano-2-piperidin-1-ylphenyl)-4-methylbenzenesulfonamide
CID 169372874
4-[4-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703622
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
1-(2,4-dinitrophenyl)-4-(4-propylphenyl)sulfonylpiperazine
CID 55346800

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile (CID 16797153) is 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile is Cc1ccc(S(=O)(=O)N2CCCN(c3ccc(C#N)cc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile?
The InChIKey is QUSISPRBHDJPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-15-3-6-17(7-4-15)28(26,27)22-10-2-9-21(11-12-22)18-8-5-16(14-20)13-19(18)23(24)25/h3-8,13H,2,9-12H2,1H3.
What are the key properties of 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile?
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile has a molecular weight of 400.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 16797153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).