tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate

C18H26N2O5S — CID 59441350

IUPACtert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESCC[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C18H26N2O5S/c1-6-13-11-18(13,19-16(22)25-17(3,4)5)15(21)20-26(23,24)14-10-8-7-9-12(14)2/h7-10,13H,6,11H2,1-5H3,(H,19,22)(H,20,21)/t13-,18-/m1/s1
InChIKeyPMJWCJGLGYNKLD-FZKQIMNGSA-N
MW382.48 g/mol
LogP2.49
Rot. Bonds5

About tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate

tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate (PubChem CID 59441350) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
PubChem CID59441350
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Nametert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESCC[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1C
InChIInChI=1S/C18H26N2O5S/c1-6-13-11-18(13,19-16(22)25-17(3,4)5)15(21)20-26(23,24)14-10-8-7-9-12(14)2/h7-10,13H,6,11H2,1-5H3,(H,19,22)(H,20,21)/t13-,18-/m1/s1
InChIKeyPMJWCJGLGYNKLD-FZKQIMNGSA-N
XLogP2.49
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate (CID 59441350) is tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate is CC[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1C.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is PMJWCJGLGYNKLD-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-6-13-11-18(13,19-16(22)25-17(3,4)5)15(21)20-26(23,24)14-10-8-7-9-12(14)2/h7-10,13H,6,11H2,1-5H3,(H,19,22)(H,20,21)/t13-,18-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 382.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 59441350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).