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

C35H38F3N5O5S — CID 134598657

IUPACtert-butyl N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-N-[3,5-difluoro-4-[(2-methoxy-4-methylphenyl)methyl-pyrimidin-2-ylsulfamoyl]phenyl]carbamate
SMILESCOc1cc(C)ccc1CN(c1ncccn1)S(=O)(=O)c1c(F)cc(N(Cc2c(F)cccc2CN2CCC2)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C35H38F3N5O5S/c1-23-11-12-25(31(17-23)47-5)21-43(33-39-13-7-14-40-33)49(45,46)32-29(37)18-26(19-30(32)38)42(34(44)48-35(2,3)4)22-27-24(9-6-10-28(27)36)20-41-15-8-16-41/h6-7,9-14,17-19H,8,15-16,20-22H2,1-5H3
InChIKeyXCUNITATPUDFIE-UHFFFAOYSA-N
MW697.78 g/mol
LogP6.75
Rot. Bonds11

About 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

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 (PubChem CID 134598657) has the molecular formula C35H38F3N5O5S and a molecular weight of 697.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-N-[3,5-difluoro-4-[(2-methoxy-4-methylphenyl)methyl-pyrimidin-2-ylsulfamoyl]phenyl]carbamate
PubChem CID134598657
Molecular FormulaC35H38F3N5O5S
Molecular Weight697.78 g/mol
Exact Mass697.25
IUPAC Nametert-butyl N-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methyl]-N-[3,5-difluoro-4-[(2-methoxy-4-methylphenyl)methyl-pyrimidin-2-ylsulfamoyl]phenyl]carbamate
SMILESCOc1cc(C)ccc1CN(c1ncccn1)S(=O)(=O)c1c(F)cc(N(Cc2c(F)cccc2CN2CCC2)C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C35H38F3N5O5S/c1-23-11-12-25(31(17-23)47-5)21-43(33-39-13-7-14-40-33)49(45,46)32-29(37)18-26(19-30(32)38)42(34(44)48-35(2,3)4)22-27-24(9-6-10-28(27)36)20-41-15-8-16-41/h6-7,9-14,17-19H,8,15-16,20-22H2,1-5H3
InChIKeyXCUNITATPUDFIE-UHFFFAOYSA-N
XLogP6.75
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.78
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
4-[[2-(azetidin-1-ylmethyl)-6-fluorophenyl]methylamino]-N-[(2,4-dimethoxyphenyl)methyl]-2,6-difluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 134586533
[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-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634770
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
(4S)-N-[(2,4-dimethoxyphenyl)methyl]-6-fluoro-4-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]-N-pyrimidin-2-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 155148161
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 2-[[4-[2-chloro-4-[(2,4-dimethoxyphenyl)methyl-(1,3-thiazol-2-yl)sulfamoyl]-5-fluoroanilino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylate
CID 137361031
tert-butyl N-[(3-methylphenyl)methyl]-N-phenylcarbamate
CID 143695884
N-[(2-fluorophenyl)methyl]-2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-N-methylacetamide
CID 8997704
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)ccc1CN(c1ncccn1)S(=O)(=O)c1c(F)cc(N(Cc2c(F)cccc2CN2CCC2)C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of 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?
The InChIKey is XCUNITATPUDFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N5O5S/c1-23-11-12-25(31(17-23)47-5)21-43(33-39-13-7-14-40-33)49(45,46)32-29(37)18-26(19-30(32)38)42(34(44)48-35(2,3)4)22-27-24(9-6-10-28(27)36)20-41-15-8-16-41/h6-7,9-14,17-19H,8,15-16,20-22H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 697.78 g/mol, XLogP of 6.75, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134598657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).