[4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid

C18H18F2N2O4S — CID 69267188

IUPAC[4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2cccc(F)c2N2CCCCS2(=O)=O)cc1F
InChIInChI=1S/C18H18F2N2O4S/c1-21(18(23)24)16-8-7-12(11-15(16)20)13-5-4-6-14(19)17(13)22-9-2-3-10-27(22,25)26/h4-8,11H,2-3,9-10H2,1H3,(H,23,24)
InChIKeyIJJPXALFNMSZEA-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.68
Rot. Bonds3

About [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid

[4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid (PubChem CID 69267188) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid
PubChem CID69267188
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC Name[4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2cccc(F)c2N2CCCCS2(=O)=O)cc1F
InChIInChI=1S/C18H18F2N2O4S/c1-21(18(23)24)16-8-7-12(11-15(16)20)13-5-4-6-14(19)17(13)22-9-2-3-10-27(22,25)26/h4-8,11H,2-3,9-10H2,1H3,(H,23,24)
InChIKeyIJJPXALFNMSZEA-UHFFFAOYSA-N
XLogP3.68
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Gne-3500
CID 122379290
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N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(3-fluorophenyl)methanesulfonamide
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N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-2-phenylethanesulfonamide
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N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-ethyl-1-phenylmethanesulfonamide
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N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-1-phenyl-N-propylmethanesulfonamide
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N-[[4-(4-acetylpiperazin-1-yl)-2-fluorophenyl]methyl]-N-cyclobutyl-1-(4-fluorophenyl)methanesulfonamide
CID 89701097
1-[4-[4-[[(7R)-1,1-dioxo-7-phenylthiazepan-2-yl]methyl]-3-fluorophenyl]piperazin-1-yl]ethanone
CID 155510496
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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid?
The IUPAC name of [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid (CID 69267188) is [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2cccc(F)c2N2CCCCS2(=O)=O)cc1F.
What is the InChIKey of [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid?
The InChIKey is IJJPXALFNMSZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-21(18(23)24)16-8-7-12(11-15(16)20)13-5-4-6-14(19)17(13)22-9-2-3-10-27(22,25)26/h4-8,11H,2-3,9-10H2,1H3,(H,23,24).
What are the key properties of [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid?
[4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid has a molecular weight of 396.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,1-dioxothiazinan-2-yl)-3-fluorophenyl]-2-fluorophenyl]-methylcarbamic acid is sourced from PubChem (CID 69267188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).