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

C20H26BrF3N2O2S3 — CID 145015840

IUPACtert-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
SMILESCF.CSC[C@@]12SC(N(SF)C(=O)OC(C)(C)C)=NC(c3cc(Br)ccc3F)C1C2C
InChIInChI=1S/C19H23BrF2N2O2S3.CH3F/c1-10-14-15(12-8-11(20)6-7-13(12)21)23-16(28-19(10,14)9-27-5)24(29-22)17(25)26-18(2,3)4;1-2/h6-8,10,14-15H,9H2,1-5H3;1H3/t10?,14?,15?,19-;/m0./s1
InChIKeyXIDSVXKQFUUNIJ-YQJKAOBJSA-N
MW559.54 g/mol
LogP7.46
Rot. Bonds4

About 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

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 (PubChem CID 145015840) has the molecular formula C20H26BrF3N2O2S3 and a molecular weight of 559.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145015840
Molecular FormulaC20H26BrF3N2O2S3
Molecular Weight559.54 g/mol
Exact Mass558.03
IUPAC Nametert-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
SMILESCF.CSC[C@@]12SC(N(SF)C(=O)OC(C)(C)C)=NC(c3cc(Br)ccc3F)C1C2C
InChIInChI=1S/C19H23BrF2N2O2S3.CH3F/c1-10-14-15(12-8-11(20)6-7-13(12)21)23-16(28-19(10,14)9-27-5)24(29-22)17(25)26-18(2,3)4;1-2/h6-8,10,14-15H,9H2,1-5H3;1H3/t10?,14?,15?,19-;/m0./s1
InChIKeyXIDSVXKQFUUNIJ-YQJKAOBJSA-N
XLogP7.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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 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 1-[(5-bromo-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136309
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-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl 2-(5-bromo-2-fluorophenyl)-2-oxoacetate
CID 66825468
tert-butyl N-[(1S,5S,6R,7R)-5-(5-bromo-2-fluorophenyl)-5-(fluoromethyl)-1,7-bis(hydroxymethyl)-2-thia-4-azabicyclo[4.1.0]hept-3-en-3-yl]-N-(2-trimethylsilylethoxymethyl)carbamate
CID 140701885
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CF.CSC[C@@]12SC(N(SF)C(=O)OC(C)(C)C)=NC(c3cc(Br)ccc3F)C1C2C.
What is the InChIKey of 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?
The InChIKey is XIDSVXKQFUUNIJ-YQJKAOBJSA-N. The full InChI is InChI=1S/C19H23BrF2N2O2S3.CH3F/c1-10-14-15(12-8-11(20)6-7-13(12)21)23-16(28-19(10,14)9-27-5)24(29-22)17(25)26-18(2,3)4;1-2/h6-8,10,14-15H,9H2,1-5H3;1H3/t10?,14?,15?,19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 559.54 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145015840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).