[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate

C22H32FN3O9S2 — CID 129202082

IUPAC[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate
SMILESCN1C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC(COS(C)(=O)=O)(c2ccccc2F)CS1(=O)=O
InChIInChI=1S/C22H32FN3O9S2/c1-20(2,3)34-18(27)26(19(28)35-21(4,5)6)17-24-22(13-33-36(8,29)30,14-37(31,32)25(17)7)15-11-9-10-12-16(15)23/h9-12H,13-14H2,1-8H3
InChIKeyHFRCCEWBCCCMLY-UHFFFAOYSA-N
MW565.64 g/mol
LogP2.80
Rot. Bonds4

About [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate

[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate (PubChem CID 129202082) has the molecular formula C22H32FN3O9S2 and a molecular weight of 565.64 g/mol. Its IUPAC name is [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate
PubChem CID129202082
Molecular FormulaC22H32FN3O9S2
Molecular Weight565.64 g/mol
Exact Mass565.16
IUPAC Name[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate
SMILESCN1C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC(COS(C)(=O)=O)(c2ccccc2F)CS1(=O)=O
InChIInChI=1S/C22H32FN3O9S2/c1-20(2,3)34-18(27)26(19(28)35-21(4,5)6)17-24-22(13-33-36(8,29)30,14-37(31,32)25(17)7)15-11-9-10-12-16(15)23/h9-12H,13-14H2,1-8H3
InChIKeyHFRCCEWBCCCMLY-UHFFFAOYSA-N
XLogP2.80
TPSA148.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.64
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate with MolForge

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Related Compounds

tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-prop-2-enyl-6H-1,2,4-thiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
CID 138722352
tert-butyl N-[5-(2-fluorophenyl)-2-methyl-1,1-dioxo-5-(2-phenylmethoxyethyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 129201948
tert-butyl N-[(5R)-5-(2,3-difluoro-5-methylphenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142379341
5-(2-butoxyethyl)-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 129201941
tert-butyl N-[4a-(2-fluorophenyl)-7-methoxy-2-methyl-1,1-dioxo-6,7,8,8a-tetrahydro-5H-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methylidenehydrazinyl)carbamate
CID 138722318
tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
tert-butyl N-[2,5-dimethyl-1,1-dioxo-5-(2,3,6-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 77411659
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
2-[2-[(5R)-3-[2-methoxyethoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-nitrophenoxy]ethyl 4-(trifluoromethyl)benzenesulfonate
CID 121264066
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
3-(butoxymethyl)-3-(2-fluorophenyl)-6,6-dimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 118554519

Frequently Asked Questions

What is the IUPAC name of [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate?
The IUPAC name of [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate (CID 129202082) is [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate.
What is the SMILES notation for [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate?
The canonical SMILES for [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate is CN1C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=NC(COS(C)(=O)=O)(c2ccccc2F)CS1(=O)=O.
What is the InChIKey of [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate?
The InChIKey is HFRCCEWBCCCMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O9S2/c1-20(2,3)34-18(27)26(19(28)35-21(4,5)6)17-24-22(13-33-36(8,29)30,14-37(31,32)25(17)7)15-11-9-10-12-16(15)23/h9-12H,13-14H2,1-8H3.
What are the key properties of [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate?
[3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate has a molecular weight of 565.64 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(2-fluorophenyl)-2-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]methyl methanesulfonate is sourced from PubChem (CID 129202082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).