tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

C24H27F3N4O4S2 — CID 155061420

IUPACtert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCN(C)Cc1cccc(F)c1CNc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)c(F)c1F
InChIInChI=1S/C24H27F3N4O4S2/c1-24(2,3)35-23(32)31(20-13-36-14-29-20)37(33,34)19-10-9-18(21(26)22(19)27)28-11-16-15(12-30(4)5)7-6-8-17(16)25/h6-10,13-14,28H,11-12H2,1-5H3
InChIKeyOMEALDNOBLYMCF-UHFFFAOYSA-N
MW556.63 g/mol
LogP5.36
Rot. Bonds8

About tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate

tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (PubChem CID 155061420) has the molecular formula C24H27F3N4O4S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
PubChem CID155061420
Molecular FormulaC24H27F3N4O4S2
Molecular Weight556.63 g/mol
Exact Mass556.14
IUPAC Nametert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
SMILESCN(C)Cc1cccc(F)c1CNc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)c(F)c1F
InChIInChI=1S/C24H27F3N4O4S2/c1-24(2,3)35-23(32)31(20-13-36-14-29-20)37(33,34)19-10-9-18(21(26)22(19)27)28-11-16-15(12-30(4)5)7-6-8-17(16)25/h6-10,13-14,28H,11-12H2,1-5H3
InChIKeyOMEALDNOBLYMCF-UHFFFAOYSA-N
XLogP5.36
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
[[5-chloro-4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
CID 134585858
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-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134586127
[2,3-difluoro-4-[[6-fluoro-3-methoxy-2-[[methyl(propan-2-yl)amino]methyl]phenyl]methylamino]phenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 155051068
[5-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methylamino]-6-methyl-2-pyridinyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 146565794
[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
[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-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-[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-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate (CID 155061420) is tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is CN(C)Cc1cccc(F)c1CNc1ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)c2cscn2)c(F)c1F.
What is the InChIKey of tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
The InChIKey is OMEALDNOBLYMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S2/c1-24(2,3)35-23(32)31(20-13-36-14-29-20)37(33,34)19-10-9-18(21(26)22(19)27)28-11-16-15(12-30(4)5)7-6-8-17(16)25/h6-10,13-14,28H,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate?
tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate has a molecular weight of 556.63 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[(dimethylamino)methyl]-6-fluorophenyl]methylamino]-2,3-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate is sourced from PubChem (CID 155061420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).