tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane

C21H31BrF4N2O2S2 — CID 145015755

IUPACtert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
SMILESCC.CC1C2SC(N(SF)C(=O)OC(C)(C)C)=NC(c3cc(Br)ccc3F)C12.CF.CF
InChIInChI=1S/C17H19BrF2N2O2S2.C2H6.2CH3F/c1-8-12-13(10-7-9(18)5-6-11(10)19)21-15(25-14(8)12)22(26-20)16(23)24-17(2,3)4;3*1-2/h5-8,12-14H,1-4H3;1-2H3;2*1H3
InChIKeyUGLGJWVGUBHAGS-UHFFFAOYSA-N
MW563.52 g/mol
LogP8.33
Rot. Bonds2

About tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane

tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane (PubChem CID 145015755) has the molecular formula C21H31BrF4N2O2S2 and a molecular weight of 563.52 g/mol. Its IUPAC name is tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane.

Molecular Properties

Compound Nametert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
PubChem CID145015755
Molecular FormulaC21H31BrF4N2O2S2
Molecular Weight563.52 g/mol
Exact Mass562.09
IUPAC Nametert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane
SMILESCC.CC1C2SC(N(SF)C(=O)OC(C)(C)C)=NC(c3cc(Br)ccc3F)C12.CF.CF
InChIInChI=1S/C17H19BrF2N2O2S2.C2H6.2CH3F/c1-8-12-13(10-7-9(18)5-6-11(10)19)21-15(25-14(8)12)22(26-20)16(23)24-17(2,3)4;3*1-2/h5-8,12-14H,1-4H3;1-2H3;2*1H3
InChIKeyUGLGJWVGUBHAGS-UHFFFAOYSA-N
XLogP8.33
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.52
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-5-(5-bromo-2-fluorophenyl)-7-methyl-1-(methylsulfanylmethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;fluoromethane
CID 145015840
tert-butyl N-[(5S)-5-(2,3-difluorophenyl)-5,7-dimethyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate
CID 145015769
tert-butyl N-[(4aR,6R)-7a-(5-bromo-2-fluorophenyl)-6-methoxy-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 70258934
2-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 103879018
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl N-[4-[5-[(Z)-2-(5-cyano-2-pyridinyl)-2-fluoroethenyl]-2-fluoro-3-pyridinyl]-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl]-N-fluorosulfanylcarbamate
CID 145255478
tert-butyl N-[8a-(5-bromo-2-fluorophenyl)-6-(trifluoromethyl)-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67217688
tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
CID 88593909
tert-butyl N-[[amino-(4-bromo-2-fluorophenyl)methylidene]amino]-N-methylcarbamate
CID 154026735
tert-butyl (2R,4aS,10bS)-8-bromo-2-methyl-3,4a,5,10b-tetrahydro-2H-chromeno[3,4-b][1,4]oxazine-1-carboxylate
CID 177204980
tert-butyl N-(2-bromo-4-fluoro-5-methoxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157041142
methyl (2S)-3-(5-bromo-2-fluorophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67186122

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
The IUPAC name of tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane (CID 145015755) is tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane.
What is the SMILES notation for tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
The canonical SMILES for tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane is CC.CC1C2SC(N(SF)C(=O)OC(C)(C)C)=NC(c3cc(Br)ccc3F)C12.CF.CF.
What is the InChIKey of tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
The InChIKey is UGLGJWVGUBHAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrF2N2O2S2.C2H6.2CH3F/c1-8-12-13(10-7-9(18)5-6-11(10)19)21-15(25-14(8)12)22(26-20)16(23)24-17(2,3)4;3*1-2/h5-8,12-14H,1-4H3;1-2H3;2*1H3.
What are the key properties of tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane?
tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane has a molecular weight of 563.52 g/mol, XLogP of 8.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(5-bromo-2-fluorophenyl)-7-methyl-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-fluorosulfanylcarbamate;ethane;fluoromethane is sourced from PubChem (CID 145015755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).