tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate

C23H31N3O6S — CID 67165098

IUPACtert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H31N3O6S/c1-22(2,3)31-20(27)25-17-13-12-15(14-18(17)26-21(28)32-23(4,5)6)16-10-8-9-11-19(16)33(29,30)24-7/h8-14,24H,1-7H3,(H,25,27)(H,26,28)
InChIKeyNXCFLKOJLPTTOS-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate

tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate (PubChem CID 67165098) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate
PubChem CID67165098
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC Nametert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate
SMILESCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H31N3O6S/c1-22(2,3)31-20(27)25-17-13-12-15(14-18(17)26-21(28)32-23(4,5)6)16-10-8-9-11-19(16)33(29,30)24-7/h8-14,24H,1-7H3,(H,25,27)(H,26,28)
InChIKeyNXCFLKOJLPTTOS-UHFFFAOYSA-N
XLogP4.96
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[5-(methylsulfamoyl)naphthalen-1-yl]carbamate
CID 11739198
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[5-(2-methylsulfonylphenyl)-2-pyridinyl]carbamate
CID 18549242
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylbenzoic acid
CID 118990603
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606
tert-butyl N-[2-(prop-1-enylamino)phenyl]carbamate
CID 150343828
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boronic acid
CID 68785692
tert-butyl N-[2-(4-methyl-3-nitrophenyl)phenyl]carbamate
CID 174738872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate (CID 67165098) is tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate is CNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)OC(C)(C)C)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate?
The InChIKey is NXCFLKOJLPTTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-22(2,3)31-20(27)25-17-13-12-15(14-18(17)26-21(28)32-23(4,5)6)16-10-8-9-11-19(16)33(29,30)24-7/h8-14,24H,1-7H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate?
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate has a molecular weight of 477.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-(methylsulfamoyl)phenyl]phenyl]carbamate is sourced from PubChem (CID 67165098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).