tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

C18H27FN4O6S2 — CID 77411846

IUPACtert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCCS(=O)(=O)Nc1ccc(F)c(C2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C18H27FN4O6S2/c1-7-30(25,26)22-12-8-9-14(19)13(10-12)18(5)11-31(27,28)23(6)15(21-18)20-16(24)29-17(2,3)4/h8-10,22H,7,11H2,1-6H3,(H,20,21,24)
InChIKeyZCYHTBBGEJFRCQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP1.96
Rot. Bonds4

About tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate

tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (PubChem CID 77411846) has the molecular formula C18H27FN4O6S2 and a molecular weight of 478.57 g/mol. Its IUPAC name is tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
PubChem CID77411846
Molecular FormulaC18H27FN4O6S2
Molecular Weight478.57 g/mol
Exact Mass478.14
IUPAC Nametert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
SMILESCCS(=O)(=O)Nc1ccc(F)c(C2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)c1
InChIInChI=1S/C18H27FN4O6S2/c1-7-30(25,26)22-12-8-9-14(19)13(10-12)18(5)11-31(27,28)23(6)15(21-18)20-16(24)29-17(2,3)4/h8-10,22H,7,11H2,1-6H3,(H,20,21,24)
InChIKeyZCYHTBBGEJFRCQ-UHFFFAOYSA-N
XLogP1.96
TPSA134.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]ethanesulfonamide
CID 51351979
tert-Butyl (4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)carbamate
CID 59250547
tert-butyl N-[(4S)-4-(2-fluoro-5-isothiocyanatophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250588
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 59250991
tert-butyl N-[(4S)-4-(5-amino-2-fluorophenyl)-4,5-dimethyl-5,6-dihydro-1,3-thiazin-2-yl]carbamate
CID 68099453
tert-butyl N-[(5R)-5-(5-amino-2,4-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68108532
tert-butyl N-[(5R)-2,5-dimethyl-1,1-dioxo-5-(2,4,5-trifluorophenyl)-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111265
tert-butyl N-[(5R)-5-(2,5-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111266
tert-butyl N-[(5R)-5-(2,6-difluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111277
tert-Butyl (R)-(5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxido-5,6-dihydro-2H-1,2,4-thiadiazin-3-yl)carbamate
CID 68111279
tert-butyl N-[(5R)-2-(cyclopropylmethyl)-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111281
tert-butyl N-[(5R)-2-ethyl-5-(2-fluoro-5-nitrophenyl)-5-methyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate
CID 68111282

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate (CID 77411846) is tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is CCS(=O)(=O)Nc1ccc(F)c(C2(C)CS(=O)(=O)N(C)C(NC(=O)OC(C)(C)C)=N2)c1.
What is the InChIKey of tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
The InChIKey is ZCYHTBBGEJFRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O6S2/c1-7-30(25,26)22-12-8-9-14(19)13(10-12)18(5)11-31(27,28)23(6)15(21-18)20-16(24)29-17(2,3)4/h8-10,22H,7,11H2,1-6H3,(H,20,21,24).
What are the key properties of tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate?
tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[5-(ethylsulfonylamino)-2-fluorophenyl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate is sourced from PubChem (CID 77411846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).