tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate

C18H25N3O5S — CID 59009523

IUPACtert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C18H25N3O5S/c1-6-12-11-18(12,20-16(23)26-17(2,3)4)15(22)21-27(24,25)14-10-8-7-9-13(14)19-5/h6-10,12,19H,1,11H2,2-5H3,(H,20,23)(H,21,22)/t12-,18-/m1/s1
InChIKeySJEHECXXMAAHSC-KZULUSFZSA-N
MW395.48 g/mol
LogP2.00
Rot. Bonds6

About tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate

tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate (PubChem CID 59009523) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
PubChem CID59009523
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Nametert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C18H25N3O5S/c1-6-12-11-18(12,20-16(23)26-17(2,3)4)15(22)21-27(24,25)14-10-8-7-9-13(14)19-5/h6-10,12,19H,1,11H2,2-5H3,(H,20,23)(H,21,22)/t12-,18-/m1/s1
InChIKeySJEHECXXMAAHSC-KZULUSFZSA-N
XLogP2.00
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate (CID 59009523) is tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is SJEHECXXMAAHSC-KZULUSFZSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-6-12-11-18(12,20-16(23)26-17(2,3)4)15(22)21-27(24,25)14-10-8-7-9-13(14)19-5/h6-10,12,19H,1,11H2,2-5H3,(H,20,23)(H,21,22)/t12-,18-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 395.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 59009523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).