N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide

C20H19F3N2O5S — CID 4115341

IUPACN-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIInChI=1S/C20H19F3N2O5S/c21-16-4-2-14(12-15(16)19(26)24-13-1-3-17(22)18(23)11-13)31(27,28)25-7-5-20(6-8-25)29-9-10-30-20/h1-4,11-12H,5-10H2,(H,24,26)
InChIKeyFSRXMKFZWWBMPZ-UHFFFAOYSA-N
MW456.44 g/mol
LogP2.88
Rot. Bonds4

About N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide

N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide (PubChem CID 4115341) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
PubChem CID4115341
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC NameN-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
SMILESO=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F
InChIInChI=1S/C20H19F3N2O5S/c21-16-4-2-14(12-15(16)19(26)24-13-1-3-17(22)18(23)11-13)31(27,28)25-7-5-20(6-8-25)29-9-10-30-20/h1-4,11-12H,5-10H2,(H,24,26)
InChIKeyFSRXMKFZWWBMPZ-UHFFFAOYSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluoro-N-(3-fluorophenyl)benzamide
CID 4129269
N-(2,4-dichlorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide
CID 3589301
2-bromo-N-(3,4-difluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26694497
N-(3-chloro-4-fluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4530457
5-(azepan-1-ylsulfonyl)-N-(4-chlorophenyl)-2-fluorobenzamide
CID 4085587
N-(3-acetylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 9095795
2-fluoro-N-(3-fluoro-4-methylphenyl)-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 3673075
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55480057
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
N-(3-chloro-4-methylphenyl)-2-fluoro-5-(4-propylpiperazin-1-yl)sulfonylbenzamide
CID 23958804
N-(4-butylphenyl)-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 8833039
N-(3,4-difluorophenyl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropanamide
CID 108950105

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide?
The IUPAC name of N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide (CID 4115341) is N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide?
The canonical SMILES for N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide is O=C(Nc1ccc(F)c(F)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F.
What is the InChIKey of N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide?
The InChIKey is FSRXMKFZWWBMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-16-4-2-14(12-15(16)19(26)24-13-1-3-17(22)18(23)11-13)31(27,28)25-7-5-20(6-8-25)29-9-10-30-20/h1-4,11-12H,5-10H2,(H,24,26).
What are the key properties of N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide?
N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide has a molecular weight of 456.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-5-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2-fluorobenzamide is sourced from PubChem (CID 4115341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).