3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile

C19H19N3O5S — CID 52848180

IUPAC3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5S/c1-14-11-15(13-20)5-7-18(14)27-19-8-6-16(12-17(19)22(23)24)28(25,26)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyOGUMMNPZVFZVDK-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.74
Rot. Bonds5

About 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile

3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile (PubChem CID 52848180) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
PubChem CID52848180
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile
SMILESCc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O5S/c1-14-11-15(13-20)5-7-18(14)27-19-8-6-16(12-17(19)22(23)24)28(25,26)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3
InChIKeyOGUMMNPZVFZVDK-UHFFFAOYSA-N
XLogP3.74
TPSA113.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.74
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-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[4-(2,4-difluorophenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 39743079
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)acetonitrile
CID 4540943
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-[3-nitro-4-(2-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9250814
4-(4-cyano-2-methylphenoxy)-N-methyl-3-nitrobenzamide
CID 51106331
4-[4-(2,5-dimethylphenoxy)-3-nitrophenyl]sulfonylmorpholine
CID 4261071
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-nitrophenyl]sulfonylpyrrolidine
CID 18171181

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile?
The IUPAC name of 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile (CID 52848180) is 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile.
What is the SMILES notation for 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile?
The canonical SMILES for 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile is Cc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile?
The InChIKey is OGUMMNPZVFZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-14-11-15(13-20)5-7-18(14)27-19-8-6-16(12-17(19)22(23)24)28(25,26)21-9-3-2-4-10-21/h5-8,11-12H,2-4,9-10H2,1H3.
What are the key properties of 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile?
3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile has a molecular weight of 401.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-nitro-4-piperidin-1-ylsulfonylphenoxy)benzonitrile is sourced from PubChem (CID 52848180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).