tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C26H29ClF2N4O5S2 — CID 134602328

IUPACtert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(NCc2c(Cl)cccc2CN2CCOCC2)cc1F
InChIInChI=1S/C26H29ClF2N4O5S2/c1-26(2,3)38-25(34)33(23-15-39-16-31-23)40(35,36)24-21(28)11-18(12-22(24)29)30-13-19-17(5-4-6-20(19)27)14-32-7-9-37-10-8-32/h4-6,11-12,15-16,30H,7-10,13-14H2,1-3H3
InChIKeyNUBXEFQBYIPWCL-UHFFFAOYSA-N
MW615.12 g/mol
LogP5.65
Rot. Bonds8

About tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 134602328) has the molecular formula C26H29ClF2N4O5S2 and a molecular weight of 615.12 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID134602328
Molecular FormulaC26H29ClF2N4O5S2
Molecular Weight615.12 g/mol
Exact Mass614.12
IUPAC Nametert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(NCc2c(Cl)cccc2CN2CCOCC2)cc1F
InChIInChI=1S/C26H29ClF2N4O5S2/c1-26(2,3)38-25(34)33(23-15-39-16-31-23)40(35,36)24-21(28)11-18(12-22(24)29)30-13-19-17(5-4-6-20(19)27)14-32-7-9-37-10-8-32/h4-6,11-12,15-16,30H,7-10,13-14H2,1-3H3
InChIKeyNUBXEFQBYIPWCL-UHFFFAOYSA-N
XLogP5.65
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.12
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[[2-chloro-6-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586553
tert-butyl N-[5-chloro-4-[(2-chloro-6-methylphenyl)methylamino]-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134598706
[[2,6-difluoro-4-[[2-fluoro-6-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)amino] formate
CID 134586095
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
tert-butyl N-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134586127
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
[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
4-[[2-(azetidin-1-ylmethyl)-6-chlorophenyl]methylamino]-2,6-difluoro-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 134602259
tert-butyl N-(4-carbamoyloxy-2,6-difluorophenyl)sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 174982387
tert-butyl N-[4-[[(R)-amino-[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methyl]amino]-5-chloro-2-fluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134604787
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-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 155061420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of 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) is tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CC(C)(C)OC(=O)N(c1cscn1)S(=O)(=O)c1c(F)cc(NCc2c(Cl)cccc2CN2CCOCC2)cc1F.
What is the InChIKey of tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is NUBXEFQBYIPWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N4O5S2/c1-26(2,3)38-25(34)33(23-15-39-16-31-23)40(35,36)24-21(28)11-18(12-22(24)29)30-13-19-17(5-4-6-20(19)27)14-32-7-9-37-10-8-32/h4-6,11-12,15-16,30H,7-10,13-14H2,1-3H3.
What are the key properties of tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 615.12 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 134602328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).