N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide

C26H18FN3O5S — CID 2807250

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide
SMILESO=C(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C26H18FN3O5S/c27-19-6-8-20(9-7-19)29(15-17-4-10-22-23(13-17)35-16-34-22)26(31)18-5-11-24(21(14-18)30(32)33)36-25-3-1-2-12-28-25/h1-14H,15-16H2
InChIKeyKQXUGLDSTZRLCU-UHFFFAOYSA-N
MW503.51 g/mol
LogP5.86
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide (PubChem CID 2807250) has the molecular formula C26H18FN3O5S and a molecular weight of 503.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide
PubChem CID2807250
Molecular FormulaC26H18FN3O5S
Molecular Weight503.51 g/mol
Exact Mass503.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide
SMILESO=C(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIInChI=1S/C26H18FN3O5S/c27-19-6-8-20(9-7-19)29(15-17-4-10-22-23(13-17)35-16-34-22)26(31)18-5-11-24(21(14-18)30(32)33)36-25-3-1-2-12-28-25/h1-14H,15-16H2
InChIKeyKQXUGLDSTZRLCU-UHFFFAOYSA-N
XLogP5.86
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.51
LogP ≤ 55.86
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 N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide (CID 2807250) is N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide is O=C(c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)N(Cc1ccc2c(c1)OCO2)c1ccc(F)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
The InChIKey is KQXUGLDSTZRLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O5S/c27-19-6-8-20(9-7-19)29(15-17-4-10-22-23(13-17)35-16-34-22)26(31)18-5-11-24(21(14-18)30(32)33)36-25-3-1-2-12-28-25/h1-14H,15-16H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide has a molecular weight of 503.51 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)-3-nitro-4-pyridin-2-ylsulfanylbenzamide is sourced from PubChem (CID 2807250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).