[[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid

C25H36N2O4S — CID 54257748

IUPAC[[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid
SMILESCc1ccc(C(CN(C)S(=O)(=O)N(C(=O)O)c2ccccc2)C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C25H36N2O4S/c1-18-14-15-20(21(16-18)24(2,3)4)22(25(5,6)7)17-26(8)32(30,31)27(23(28)29)19-12-10-9-11-13-19/h9-16,22H,17H2,1-8H3,(H,28,29)
InChIKeyRBGXWTWYCSHFJT-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.78
Rot. Bonds6

About [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid

[[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid (PubChem CID 54257748) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid.

Molecular Properties

Compound Name[[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid
PubChem CID54257748
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name[[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid
SMILESCc1ccc(C(CN(C)S(=O)(=O)N(C(=O)O)c2ccccc2)C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C25H36N2O4S/c1-18-14-15-20(21(16-18)24(2,3)4)22(25(5,6)7)17-26(8)32(30,31)27(23(28)29)19-12-10-9-11-13-19/h9-16,22H,17H2,1-8H3,(H,28,29)
InChIKeyRBGXWTWYCSHFJT-UHFFFAOYSA-N
XLogP5.78
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid?
The IUPAC name of [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid (CID 54257748) is [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid.
What is the SMILES notation for [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid?
The canonical SMILES for [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid is Cc1ccc(C(CN(C)S(=O)(=O)N(C(=O)O)c2ccccc2)C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid?
The InChIKey is RBGXWTWYCSHFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-18-14-15-20(21(16-18)24(2,3)4)22(25(5,6)7)17-26(8)32(30,31)27(23(28)29)19-12-10-9-11-13-19/h9-16,22H,17H2,1-8H3,(H,28,29).
What are the key properties of [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid?
[[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid has a molecular weight of 460.64 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2-tert-butyl-4-methylphenyl)-3,3-dimethylbutyl]-methylsulfamoyl]-phenylcarbamic acid is sourced from PubChem (CID 54257748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).