1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine

C19H22N2O7S — CID 4824386

IUPAC1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine
SMILESCOc1cc(OC)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O7S/c1-26-14-10-15(27-2)12-16(11-14)28-19-7-6-17(13-18(19)21(22)23)29(24,25)20-8-4-3-5-9-20/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyNCVSUPRIRCQPKC-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.58
Rot. Bonds7

About 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine

1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine (PubChem CID 4824386) has the molecular formula C19H22N2O7S and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine
PubChem CID4824386
Molecular FormulaC19H22N2O7S
Molecular Weight422.46 g/mol
Exact Mass422.11
IUPAC Name1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine
SMILESCOc1cc(OC)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1
InChIInChI=1S/C19H22N2O7S/c1-26-14-10-15(27-2)12-16(11-14)28-19-7-6-17(13-18(19)21(22)23)29(24,25)20-8-4-3-5-9-20/h6-7,10-13H,3-5,8-9H2,1-2H3
InChIKeyNCVSUPRIRCQPKC-UHFFFAOYSA-N
XLogP3.58
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine?
The IUPAC name of 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine (CID 4824386) is 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine.
What is the SMILES notation for 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine?
The canonical SMILES for 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine is COc1cc(OC)cc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine?
The InChIKey is NCVSUPRIRCQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S/c1-26-14-10-15(27-2)12-16(11-14)28-19-7-6-17(13-18(19)21(22)23)29(24,25)20-8-4-3-5-9-20/h6-7,10-13H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine?
1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine has a molecular weight of 422.46 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine is sourced from PubChem (CID 4824386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).