4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide

C30H25F4N3O6S — CID 68951771

IUPAC4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(F)cc1F)c1ccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCCO3)c2)cc1
InChIInChI=1S/C30H25F4N3O6S/c31-21-7-12-27(24(32)15-21)44(39,40)36-29(38)20-5-8-22(9-6-20)37(18-19-3-1-13-35-17-19)23-10-11-25(43-30(33)34)26(16-23)42-28-4-2-14-41-28/h1,3,5-13,15-17,28,30H,2,4,14,18H2,(H,36,38)
InChIKeyCEOUPEXCKMDBKF-UHFFFAOYSA-N
MW631.60 g/mol
LogP5.93
Rot. Bonds11

About 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide

4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide (PubChem CID 68951771) has the molecular formula C30H25F4N3O6S and a molecular weight of 631.60 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide
PubChem CID68951771
Molecular FormulaC30H25F4N3O6S
Molecular Weight631.60 g/mol
Exact Mass631.14
IUPAC Name4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(F)cc1F)c1ccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCCO3)c2)cc1
InChIInChI=1S/C30H25F4N3O6S/c31-21-7-12-27(24(32)15-21)44(39,40)36-29(38)20-5-8-22(9-6-20)37(18-19-3-1-13-35-17-19)23-10-11-25(43-30(33)34)26(16-23)42-28-4-2-14-41-28/h1,3,5-13,15-17,28,30H,2,4,14,18H2,(H,36,38)
InChIKeyCEOUPEXCKMDBKF-UHFFFAOYSA-N
XLogP5.93
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.60
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide?
The IUPAC name of 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide (CID 68951771) is 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide?
The canonical SMILES for 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(F)cc1F)c1ccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC3CCCO3)c2)cc1.
What is the InChIKey of 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide?
The InChIKey is CEOUPEXCKMDBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N3O6S/c31-21-7-12-27(24(32)15-21)44(39,40)36-29(38)20-5-8-22(9-6-20)37(18-19-3-1-13-35-17-19)23-10-11-25(43-30(33)34)26(16-23)42-28-4-2-14-41-28/h1,3,5-13,15-17,28,30H,2,4,14,18H2,(H,36,38).
What are the key properties of 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide?
4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide has a molecular weight of 631.60 g/mol, XLogP of 5.93, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]-N-(2,4-difluorophenyl)sulfonylbenzamide is sourced from PubChem (CID 68951771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).