1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide

C17H20F4N2O3S — CID 118232606

IUPAC1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(F)(F)C2)cc1F
InChIInChI=1S/C17H20F4N2O3S/c1-10-3-2-4-27(25,26)23(10)7-11-5-14(19)12(6-13(11)18)16(15(22)24)8-17(20,21)9-16/h5-6,10H,2-4,7-9H2,1H3,(H2,22,24)/t10-/m0/s1
InChIKeyFMINIFQZUDOGOH-JTQLQIEISA-N
MW408.42 g/mol
LogP2.43
Rot. Bonds4

About 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide

1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 118232606) has the molecular formula C17H20F4N2O3S and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID118232606
Molecular FormulaC17H20F4N2O3S
Molecular Weight408.42 g/mol
Exact Mass408.11
IUPAC Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(F)(F)C2)cc1F
InChIInChI=1S/C17H20F4N2O3S/c1-10-3-2-4-27(25,26)23(10)7-11-5-14(19)12(6-13(11)18)16(15(22)24)8-17(20,21)9-16/h5-6,10H,2-4,7-9H2,1H3,(H2,22,24)/t10-/m0/s1
InChIKeyFMINIFQZUDOGOH-JTQLQIEISA-N
XLogP2.43
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide with MolForge

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Related Compounds

US9751873, Example 115
CID 118223101
3-fluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 11179250
N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]-4-(trifluoromethyl)benzamide
CID 11213523
N-[[1-ethylsulfonyl-4-(2-methylpropyl)piperidin-4-yl]methyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 16678976
4-(1-Ethylsulfonylpiperidin-4-yl)-2,6-difluoro-3-methylbenzamide
CID 87784115
4-[1-(1,1-Dioxo-6-phenylthiazinan-2-yl)ethyl]-3-fluorobenzamide
CID 89923772
2-[3-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]phenyl]acetamide
CID 117796426
4-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]benzamide
CID 117796429
1-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]propan-2-one
CID 118230676
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3-oxocyclobutane-1-carboxamide
CID 118232604
1-[3-fluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232605
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
CID 118232680

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide (CID 118232606) is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC(F)(F)C2)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is FMINIFQZUDOGOH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H20F4N2O3S/c1-10-3-2-4-27(25,26)23(10)7-11-5-14(19)12(6-13(11)18)16(15(22)24)8-17(20,21)9-16/h5-6,10H,2-4,7-9H2,1H3,(H2,22,24)/t10-/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide?
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 408.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 118232606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).