N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide

C20H18F4N4O3S2 — CID 171514000

IUPACN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide
SMILESO=S(=O)(N1CCSCC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C20H18F4N4O3S2/c21-15-3-5-16(6-4-15)28(33(29,30)27-7-9-32-10-8-27)12-14-2-1-13(11-17(14)22)19-25-26-20(31-19)18(23)24/h1-6,11,18H,7-10,12H2
InChIKeyIYLFQXNLMJKJAZ-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.25
Rot. Bonds7

About N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide (PubChem CID 171514000) has the molecular formula C20H18F4N4O3S2 and a molecular weight of 502.52 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide
PubChem CID171514000
Molecular FormulaC20H18F4N4O3S2
Molecular Weight502.52 g/mol
Exact Mass502.08
IUPAC NameN-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide
SMILESO=S(=O)(N1CCSCC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C20H18F4N4O3S2/c21-15-3-5-16(6-4-15)28(33(29,30)27-7-9-32-10-8-27)12-14-2-1-13(11-17(14)22)19-25-26-20(31-19)18(23)24/h1-6,11,18H,7-10,12H2
InChIKeyIYLFQXNLMJKJAZ-UHFFFAOYSA-N
XLogP4.25
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-methylsulfonyl-N-phenylpiperazine-1-sulfonamide
CID 126508294
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenyl-4-propan-2-ylpiperazine-1-sulfonamide
CID 126508872
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-(2-methylpropanoyl)-N-phenylpiperazine-1-sulfonamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylpiperazine-1-sulfonamide;hydrochloride
CID 158241311
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,5-difluorophenyl)-1-imino-1-oxo-1,4-thiazinane-4-sulfonamide
CID 171513857
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)methanesulfonamide
CID 126507804
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]ethanesulfonamide
CID 126505989
N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-2-pyrrolidin-1-ylethanesulfonamide
CID 126505943
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2-methoxyphenyl)methanesulfonamide
CID 126506467
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbothioamide
CID 165402475
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(2,3-dihydro-1,3-benzoxazol-6-yl)methanesulfinamide
CID 145238948
1-(azetidin-3-yl)-N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]piperidine-4-sulfonamide;N-(3-chloro-4-fluorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-1-(1-methylsulfonylazetidin-3-yl)piperidine-4-sulfonamide
CID 158237266
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylhydroxylamine
CID 126545799

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide (CID 171514000) is N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide is O=S(=O)(N1CCSCC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccc(F)cc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide?
The InChIKey is IYLFQXNLMJKJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N4O3S2/c21-15-3-5-16(6-4-15)28(33(29,30)27-7-9-32-10-8-27)12-14-2-1-13(11-17(14)22)19-25-26-20(31-19)18(23)24/h1-6,11,18H,7-10,12H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide?
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide has a molecular weight of 502.52 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)thiomorpholine-4-sulfonamide is sourced from PubChem (CID 171514000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).