[4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate

C29H36N2O4S — CID 10229244

IUPAC[4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate
SMILESCc1c(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c(OC(N)=O)c1C(C)(C)C
InChIInChI=1S/C29H36N2O4S/c1-19-23(18-22(28(2,3)4)26(35-27(30)32)24(19)29(5,6)7)36(33,34)31-25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,25,31H,1-7H3,(H2,30,32)
InChIKeyYQGRILAOPBUCTO-UHFFFAOYSA-N
MW508.68 g/mol
LogP6.12
Rot. Bonds6

About [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate

[4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate (PubChem CID 10229244) has the molecular formula C29H36N2O4S and a molecular weight of 508.68 g/mol. Its IUPAC name is [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate.

Molecular Properties

Compound Name[4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate
PubChem CID10229244
Molecular FormulaC29H36N2O4S
Molecular Weight508.68 g/mol
Exact Mass508.24
IUPAC Name[4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate
SMILESCc1c(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c(OC(N)=O)c1C(C)(C)C
InChIInChI=1S/C29H36N2O4S/c1-19-23(18-22(28(2,3)4)26(35-27(30)32)24(19)29(5,6)7)36(33,34)31-25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,25,31H,1-7H3,(H2,30,32)
InChIKeyYQGRILAOPBUCTO-UHFFFAOYSA-N
XLogP6.12
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.68
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate?
The IUPAC name of [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate (CID 10229244) is [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate.
What is the SMILES notation for [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate?
The canonical SMILES for [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate is Cc1c(S(=O)(=O)NC(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c(OC(N)=O)c1C(C)(C)C.
What is the InChIKey of [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate?
The InChIKey is YQGRILAOPBUCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4S/c1-19-23(18-22(28(2,3)4)26(35-27(30)32)24(19)29(5,6)7)36(33,34)31-25(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,25,31H,1-7H3,(H2,30,32).
What are the key properties of [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate?
[4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate has a molecular weight of 508.68 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzhydrylsulfamoyl)-2,6-ditert-butyl-3-methylphenyl] carbamate is sourced from PubChem (CID 10229244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).