tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C23H22F3N3O7S2 — CID 134586127

IUPACtert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(OC(=O)NCc2c(F)cccc2CO)cc1F
InChIInChI=1S/C23H22F3N3O7S2/c1-23(2,3)36-22(32)29(19-11-37-12-28-19)38(33,34)20-17(25)7-14(8-18(20)26)35-21(31)27-9-15-13(10-30)5-4-6-16(15)24/h4-8,11-12,30H,9-10H2,1-3H3,(H,27,31)
InChIKeyOEHXXFVUKJAYMG-UHFFFAOYSA-N
MW573.57 g/mol
LogP4.47
Rot. Bonds7

About tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134586127) has the molecular formula C23H22F3N3O7S2 and a molecular weight of 573.57 g/mol. Its IUPAC name is tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID134586127
Molecular FormulaC23H22F3N3O7S2
Molecular Weight573.57 g/mol
Exact Mass573.09
IUPAC Nametert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(OC(=O)NCc2c(F)cccc2CO)cc1F
InChIInChI=1S/C23H22F3N3O7S2/c1-23(2,3)36-22(32)29(19-11-37-12-28-19)38(33,34)20-17(25)7-14(8-18(20)26)35-21(31)27-9-15-13(10-30)5-4-6-16(15)24/h4-8,11-12,30H,9-10H2,1-3H3,(H,27,31)
InChIKeyOEHXXFVUKJAYMG-UHFFFAOYSA-N
XLogP4.47
TPSA135.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-(4-carbamoyloxy-2,6-difluorophenyl)sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 174982387
[2-(bromomethyl)-6-fluorophenyl]methyl-[3,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl-(1,3-thiazol-4-yl)sulfamoyl]phenyl]carbamic acid
CID 134585940
tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 155061420
tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598706
tert-butyl N-[4-[[2-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 146878100
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
tert-butyl N-[2,3-difluoro-4-[[6-fluoro-3-methyl-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 147041581
tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-[[methyl(prop-2-enyl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-N-(1,2-thiazol-3-yl)carbamate
CID 155061428
[6-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-5-methyl-3-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146426060
tert-butyl N-[5-chloro-4-[[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]amino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598618
tert-butyl N-[5-chloro-2-fluoro-4-[2-fluoro-6-[(3-fluoroazetidin-1-yl)methyl]anilino]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 163364654
[5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146565794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 134586127) is tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(OC(=O)NCc2c(F)cccc2CO)cc1F.
What is the InChIKey of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is OEHXXFVUKJAYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O7S2/c1-23(2,3)36-22(32)29(19-11-37-12-28-19)38(33,34)20-17(25)7-14(8-18(20)26)35-21(31)27-9-15-13(10-30)5-4-6-16(15)24/h4-8,11-12,30H,9-10H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 573.57 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134586127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).