N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide

C20H17F5N2O4S2 — CID 138628507

IUPACN-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H]1c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)S(=O)(=O)C1(F)F
InChIInChI=1S/C20H17F5N2O4S2/c1-19(2,3)32(28)27-17-16-14(33(29,30)20(17,24)25)5-4-13(15(16)18(22)23)31-12-7-10(9-26)6-11(21)8-12/h4-8,17-18,27H,1-3H3/t17-,32?/m0/s1
InChIKeyCLOVJHFAWYCAIN-BKVVKPGQSA-N
MW508.49 g/mol
LogP4.90
Rot. Bonds5

About N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 138628507) has the molecular formula C20H17F5N2O4S2 and a molecular weight of 508.49 g/mol. Its IUPAC name is N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID138628507
Molecular FormulaC20H17F5N2O4S2
Molecular Weight508.49 g/mol
Exact Mass508.05
IUPAC NameN-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H]1c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)S(=O)(=O)C1(F)F
InChIInChI=1S/C20H17F5N2O4S2/c1-19(2,3)32(28)27-17-16-14(33(29,30)20(17,24)25)5-4-13(15(16)18(22)23)31-12-7-10(9-26)6-11(21)8-12/h4-8,17-18,27H,1-3H3/t17-,32?/m0/s1
InChIKeyCLOVJHFAWYCAIN-BKVVKPGQSA-N
XLogP4.90
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-(difluoromethyl)-3-hydroxy-1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl]oxy]-5-fluorobenzonitrile
CID 118183726
4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-ol;4-(difluoromethyl)-5-(3,5-difluorophenoxy)-2-fluoro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-ol
CID 160860079
(3R)-5-(3-cyano-5-fluorophenoxy)-2,2-difluoro-3-hydroxy-3-methyl-1,1-dioxo-1-benzothiophene-4-carbonitrile
CID 118183643
3-[(4-bromo-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-5-yl)oxy]-5-fluorobenzonitrile
CID 122541914
3-chloro-5-[[4-(difluoromethyl)-1,1,2,2-tetrafluoro-3-hydroxy-3H-inden-5-yl]oxy]benzonitrile
CID 146523979
3-amino-5-(3-cyano-5-fluorophenoxy)-N-[[(1R,4S)-2,3-dimethyl-4-propylcyclobutyl]methyl]-2,2-difluoro-1,1-dioxo-3H-1-benzothiophene-4-carbonitrilium
CID 162595780
[4-(difluoromethyl)-5-(3,5-difluorophenoxy)-3-hydroxy-1-oxo-2,3-dihydro-1-benzothiophen-1-ylidene]cyanamide
CID 158475891
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
3-fluoro-5-[(2,2,3-trifluoro-7-methylsulfanyl-1,3-dihydroinden-4-yl)oxy]benzonitrile
CID 145060296
3-[[(1S)-2,2-difluoro-1-hydroxy-7-propan-2-ylsulfonyl-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 164715202
5-(3-cyano-5-fluorophenoxy)-3-hydroxy-1,1-dioxo-3-(trifluoromethyl)-2H-1-benzothiophene-4-carbonitrile
CID 118183858
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-[2-(trifluoromethoxy)naphthalen-1-yl]sulfonyl-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
CID 151861010

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide (CID 138628507) is N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H]1c2c(ccc(Oc3cc(F)cc(C#N)c3)c2C(F)F)S(=O)(=O)C1(F)F.
What is the InChIKey of N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is CLOVJHFAWYCAIN-BKVVKPGQSA-N. The full InChI is InChI=1S/C20H17F5N2O4S2/c1-19(2,3)32(28)27-17-16-14(33(29,30)20(17,24)25)5-4-13(15(16)18(22)23)31-12-7-10(9-26)6-11(21)8-12/h4-8,17-18,27H,1-3H3/t17-,32?/m0/s1.
What are the key properties of N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 508.49 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-(3-cyano-5-fluorophenoxy)-4-(difluoromethyl)-2,2-difluoro-1,1-dioxo-3H-1-benzothiophen-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 138628507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).