N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide

C21H20Cl2F2N2O5S — CID 71254628

IUPACN-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC2CCOC2=O)c1
InChIInChI=1S/C21H20Cl2F2N2O5S/c22-13-10-26-11-14(23)18(13)27-19(28)12-3-4-15(32-21(24)25)16(9-12)30-6-1-2-8-33-17-5-7-31-20(17)29/h3-4,9-11,17,21H,1-2,5-8H2,(H,26,27,28)
InChIKeyFBVIQYXJLZDUSS-UHFFFAOYSA-N
MW521.37 g/mol
LogP5.45
Rot. Bonds11

About N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide

N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide (PubChem CID 71254628) has the molecular formula C21H20Cl2F2N2O5S and a molecular weight of 521.37 g/mol. Its IUPAC name is N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide
PubChem CID71254628
Molecular FormulaC21H20Cl2F2N2O5S
Molecular Weight521.37 g/mol
Exact Mass520.04
IUPAC NameN-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide
SMILESO=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC2CCOC2=O)c1
InChIInChI=1S/C21H20Cl2F2N2O5S/c22-13-10-26-11-14(23)18(13)27-19(28)12-3-4-15(32-21(24)25)16(9-12)30-6-1-2-8-33-17-5-7-31-20(17)29/h3-4,9-11,17,21H,1-2,5-8H2,(H,26,27,28)
InChIKeyFBVIQYXJLZDUSS-UHFFFAOYSA-N
XLogP5.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide?
The IUPAC name of N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide (CID 71254628) is N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide.
What is the SMILES notation for N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide?
The canonical SMILES for N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide is O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCCCCSC2CCOC2=O)c1.
What is the InChIKey of N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide?
The InChIKey is FBVIQYXJLZDUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N2O5S/c22-13-10-26-11-14(23)18(13)27-19(28)12-3-4-15(32-21(24)25)16(9-12)30-6-1-2-8-33-17-5-7-31-20(17)29/h3-4,9-11,17,21H,1-2,5-8H2,(H,26,27,28).
What are the key properties of N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide?
N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide has a molecular weight of 521.37 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)-3-[4-(2-oxooxolan-3-yl)sulfanylbutoxy]benzamide is sourced from PubChem (CID 71254628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).