3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide

C19H22F2N2O6S2 — CID 70829486

IUPAC3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESCC(C)c1ccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)cc1OCCC(F)F
InChIInChI=1S/C19H22F2N2O6S2/c1-12(2)14-8-7-13(11-15(14)29-10-9-18(20)21)19(24)23-31(27,28)17-6-4-3-5-16(17)30(22,25)26/h3-8,11-12,18H,9-10H2,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyXFLWBHLBSPUBLU-UHFFFAOYSA-N
MW476.52 g/mol
LogP2.61
Rot. Bonds9

About 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide

3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide (PubChem CID 70829486) has the molecular formula C19H22F2N2O6S2 and a molecular weight of 476.52 g/mol. Its IUPAC name is 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide
PubChem CID70829486
Molecular FormulaC19H22F2N2O6S2
Molecular Weight476.52 g/mol
Exact Mass476.09
IUPAC Name3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide
SMILESCC(C)c1ccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)cc1OCCC(F)F
InChIInChI=1S/C19H22F2N2O6S2/c1-12(2)14-8-7-13(11-15(14)29-10-9-18(20)21)19(24)23-31(27,28)17-6-4-3-5-16(17)30(22,25)26/h3-8,11-12,18H,9-10H2,1-2H3,(H,23,24)(H2,22,25,26)
InChIKeyXFLWBHLBSPUBLU-UHFFFAOYSA-N
XLogP2.61
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The IUPAC name of 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide (CID 70829486) is 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide.
What is the SMILES notation for 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The canonical SMILES for 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide is CC(C)c1ccc(C(=O)NS(=O)(=O)c2ccccc2S(N)(=O)=O)cc1OCCC(F)F.
What is the InChIKey of 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide?
The InChIKey is XFLWBHLBSPUBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O6S2/c1-12(2)14-8-7-13(11-15(14)29-10-9-18(20)21)19(24)23-31(27,28)17-6-4-3-5-16(17)30(22,25)26/h3-8,11-12,18H,9-10H2,1-2H3,(H,23,24)(H2,22,25,26).
What are the key properties of 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide?
3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide has a molecular weight of 476.52 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluoropropoxy)-4-propan-2-yl-N-(2-sulfamoylphenyl)sulfonylbenzamide is sourced from PubChem (CID 70829486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).