4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile

C19H20N4O4S — CID 133479013

IUPAC4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2ccccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H20N4O4S/c20-13-15-8-9-18(23(24)25)17(12-15)21-14-16-6-2-3-7-19(16)28(26,27)22-10-4-1-5-11-22/h2-3,6-9,12,21H,1,4-5,10-11,14H2
InChIKeyCIDBYBAQBPLGAU-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.25
Rot. Bonds6

About 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile

4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile (PubChem CID 133479013) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile
PubChem CID133479013
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2ccccc2S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C19H20N4O4S/c20-13-15-8-9-18(23(24)25)17(12-15)21-14-16-6-2-3-7-19(16)28(26,27)22-10-4-1-5-11-22/h2-3,6-9,12,21H,1,4-5,10-11,14H2
InChIKeyCIDBYBAQBPLGAU-UHFFFAOYSA-N
XLogP3.25
TPSA116.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
2-(2-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 52662793
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18190437
4-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-3-nitrobenzonitrile
CID 34040323
4-[[2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]-3-nitrobenzonitrile
CID 2766123
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
CID 133478256
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
4-nitro-3-(propylamino)benzonitrile
CID 115763494

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile?
The IUPAC name of 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile (CID 133479013) is 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCc2ccccc2S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile?
The InChIKey is CIDBYBAQBPLGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c20-13-15-8-9-18(23(24)25)17(12-15)21-14-16-6-2-3-7-19(16)28(26,27)22-10-4-1-5-11-22/h2-3,6-9,12,21H,1,4-5,10-11,14H2.
What are the key properties of 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile?
4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile has a molecular weight of 400.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-[(2-piperidin-1-ylsulfonylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 133479013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).