tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate

C31H36F4N4O7S — CID 134598698

IUPACtert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)S(=O)(=O)c2c(F)cc(N(Cc3c(F)ccc(F)c3CN3CCC3)C(=O)OC(C)(C)C)cc2F)no1
InChIInChI=1S/C31H36F4N4O7S/c1-18-13-26(36-46-18)39(29(41)45-31(5,6)7)47(42,43)27-24(34)14-19(15-25(27)35)38(28(40)44-30(2,3)4)17-21-20(16-37-11-8-12-37)22(32)9-10-23(21)33/h9-10,13-15H,8,11-12,16-17H2,1-7H3
InChIKeyMABZIPFQTRHLCG-UHFFFAOYSA-N
MW684.71 g/mol
LogP6.82
Rot. Bonds8

About tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate

tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate (PubChem CID 134598698) has the molecular formula C31H36F4N4O7S and a molecular weight of 684.71 g/mol. Its IUPAC name is tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate
PubChem CID134598698
Molecular FormulaC31H36F4N4O7S
Molecular Weight684.71 g/mol
Exact Mass684.22
IUPAC Nametert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate
SMILESCc1cc(N(C(=O)OC(C)(C)C)S(=O)(=O)c2c(F)cc(N(Cc3c(F)ccc(F)c3CN3CCC3)C(=O)OC(C)(C)C)cc2F)no1
InChIInChI=1S/C31H36F4N4O7S/c1-18-13-26(36-46-18)39(29(41)45-31(5,6)7)47(42,43)27-24(34)14-19(15-25(27)35)38(28(40)44-30(2,3)4)17-21-20(16-37-11-8-12-37)22(32)9-10-23(21)33/h9-10,13-15H,8,11-12,16-17H2,1-7H3
InChIKeyMABZIPFQTRHLCG-UHFFFAOYSA-N
XLogP6.82
TPSA122.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.71
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate with MolForge

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Related Compounds

[[4-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methylamino]-2,6-difluorophenyl]sulfonyl-(5-methyl-1,2-oxazol-3-yl)amino] 2,2,2-trifluoroacetate
CID 134586572
tert-butyl N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-N-[3,5-difluoro-4-[(2-methoxy-4-methylphenyl)methyl-pyrimidin-2-ylsulfamoyl]phenyl]carbamate
CID 134598657
[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-chloro-6-(morpholin-4-ylmethyl)phenyl]methylamino]-2,6-difluorophenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134602328
[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl carbamate
CID 174983965
methyl 2-[(4-methoxyphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(pyrrolidin-1-ylmethyl)benzoate
CID 70052534
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-[2,6-difluoro-4-[[2-fluoro-6-(hydroxymethyl)phenyl]methylcarbamoyloxy]phenyl]sulfonyl-N-(1,3-thiazol-4-yl)carbamate
CID 134586127
methyl 2-[3-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-4-morpholin-4-ylanilino]acetate
CID 66700410
tert-butyl N-[2-[(5-methyl-1,2-oxazol-3-yl)-methylsulfonylamino]ethyl]carbamate
CID 113072577
(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110646489
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)-N-[(2-methoxy-4-methylphenyl)methyl]benzenesulfonamide
CID 134598808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate (CID 134598698) is tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate is Cc1cc(N(C(=O)OC(C)(C)C)S(=O)(=O)c2c(F)cc(N(Cc3c(F)ccc(F)c3CN3CCC3)C(=O)OC(C)(C)C)cc2F)no1.
What is the InChIKey of tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate?
The InChIKey is MABZIPFQTRHLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F4N4O7S/c1-18-13-26(36-46-18)39(29(41)45-31(5,6)7)47(42,43)27-24(34)14-19(15-25(27)35)38(28(40)44-30(2,3)4)17-21-20(16-37-11-8-12-37)22(32)9-10-23(21)33/h9-10,13-15H,8,11-12,16-17H2,1-7H3.
What are the key properties of tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate?
tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate has a molecular weight of 684.71 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(azetidin-1-ylmethyl)-3,6-difluorophenyl]methyl]-N-[3,5-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]carbamate is sourced from PubChem (CID 134598698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).