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

C16H20F2N2O3S — CID 118232680

IUPAC1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC2)cc1F
InChIInChI=1S/C16H20F2N2O3S/c1-10-3-2-6-24(22,23)20(10)9-11-7-14(18)12(8-13(11)17)16(4-5-16)15(19)21/h7-8,10H,2-6,9H2,1H3,(H2,19,21)/t10-/m0/s1
InChIKeyDPPRVPYTBMAWBH-JTQLQIEISA-N
MW358.41 g/mol
LogP1.80
Rot. Bonds4

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

1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 118232680) has the molecular formula C16H20F2N2O3S and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
PubChem CID118232680
Molecular FormulaC16H20F2N2O3S
Molecular Weight358.41 g/mol
Exact Mass358.12
IUPAC Name1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC2)cc1F
InChIInChI=1S/C16H20F2N2O3S/c1-10-3-2-6-24(22,23)20(10)9-11-7-14(18)12(8-13(11)17)16(4-5-16)15(19)21/h7-8,10H,2-6,9H2,1H3,(H2,19,21)/t10-/m0/s1
InChIKeyDPPRVPYTBMAWBH-JTQLQIEISA-N
XLogP1.80
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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CID 118223101
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US10059668, Example 46
CID 129098141
US10059668, Example 47
CID 129098169
[1-[2-(2-Fluorophenyl)-2-methylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 72019017
N-methyl-1-[2-methyl-2-(4-methylphenyl)propanoyl]piperidine-4-sulfonamide
CID 53615571
(4aR,8aR)-1-cyclopropyl-2,2-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,8a-hexahydro-3H-benzo[c]thiazine-4a-carboxamide
CID 132334880
(4aR,8aR)-1-cyclopropyl-N-[(2,5-difluorophenyl)methyl]-2,2-dioxo-4,5,6,7,8,8a-hexahydro-3H-benzo[c]thiazine-4a-carboxamide
CID 132334883
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
2,3-difluoro-N-[(1S)-1-(4-phenyl-1-propylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 11224732
2,3-difluoro-N-[(4-phenyl-1-propylsulfonylpiperidin-4-yl)methyl]benzamide
CID 11247581

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide (CID 118232680) is 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide is C[C@H]1CCCS(=O)(=O)N1Cc1cc(F)c(C2(C(N)=O)CC2)cc1F.
What is the InChIKey of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is DPPRVPYTBMAWBH-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20F2N2O3S/c1-10-3-2-6-24(22,23)20(10)9-11-7-14(18)12(8-13(11)17)16(4-5-16)15(19)21/h7-8,10H,2-6,9H2,1H3,(H2,19,21)/t10-/m0/s1.
What are the key properties of 1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide?
1-[2,5-difluoro-4-[[(3S)-3-methyl-1,1-dioxothiazinan-2-yl]methyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 358.41 g/mol, XLogP of 1.80, 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]cyclopropane-1-carboxamide is sourced from PubChem (CID 118232680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).