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

C20H29N3O5S — CID 59009490

IUPACtert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(C)C
InChIInChI=1S/C20H29N3O5S/c1-7-14-12-20(14,22-18(25)28-19(4,5)6)17(24)23-29(26,27)16-11-9-8-10-15(16)21-13(2)3/h7-11,13-14,21H,1,12H2,2-6H3,(H,22,25)(H,23,24)/t14-,20-/m1/s1
InChIKeyONFXVRVMNVKDJG-JLTOFOAXSA-N
MW423.54 g/mol
LogP2.78
Rot. Bonds7

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

tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate (PubChem CID 59009490) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
PubChem CID59009490
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(C)C
InChIInChI=1S/C20H29N3O5S/c1-7-14-12-20(14,22-18(25)28-19(4,5)6)17(24)23-29(26,27)16-11-9-8-10-15(16)21-13(2)3/h7-11,13-14,21H,1,12H2,2-6H3,(H,22,25)(H,23,24)/t14-,20-/m1/s1
InChIKeyONFXVRVMNVKDJG-JLTOFOAXSA-N
XLogP2.78
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.78
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-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate (CID 59009490) is tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is ONFXVRVMNVKDJG-JLTOFOAXSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-7-14-12-20(14,22-18(25)28-19(4,5)6)17(24)23-29(26,27)16-11-9-8-10-15(16)21-13(2)3/h7-11,13-14,21H,1,12H2,2-6H3,(H,22,25)(H,23,24)/t14-,20-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 2.78, 7 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-(propan-2-ylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 59009490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).