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

C35H48N6O10S2 — CID 158419863

IUPACtert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-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)c1ccccc1N.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C18H25N3O5S.C17H23N3O5S/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;1-5-11-10-17(11,19-15(22)25-16(2,3)4)14(21)20-26(23,24)13-9-7-6-8-12(13)18/h6-10,12,19H,1,11H2,2-5H3,(H,20,23)(H,21,22);5-9,11H,1,10,18H2,2-4H3,(H,19,22)(H,20,21)/t12-,18-;11-,17-/m11/s1
InChIKeyHAIYVTQXWFEJNB-ZXMHMJNHSA-N
MW776.94 g/mol
LogP3.55
Rot. Bonds11

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

tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate (PubChem CID 158419863) has the molecular formula C35H48N6O10S2 and a molecular weight of 776.94 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate
PubChem CID158419863
Molecular FormulaC35H48N6O10S2
Molecular Weight776.94 g/mol
Exact Mass776.29
IUPAC Nametert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-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)c1ccccc1N.C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1NC
InChIInChI=1S/C18H25N3O5S.C17H23N3O5S/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;1-5-11-10-17(11,19-15(22)25-16(2,3)4)14(21)20-26(23,24)13-9-7-6-8-12(13)18/h6-10,12,19H,1,11H2,2-5H3,(H,20,23)(H,21,22);5-9,11H,1,10,18H2,2-4H3,(H,19,22)(H,20,21)/t12-,18-;11-,17-/m11/s1
InChIKeyHAIYVTQXWFEJNB-ZXMHMJNHSA-N
XLogP3.55
TPSA241.19 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.94
LogP ≤ 53.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate with MolForge

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Related Compounds

methyl 2-[3-[2-[2-[[(1R,2S)-1-amino-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate;methyl 2-[3-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]propoxy]acetate
CID 159828817
methyl 3-[2-[2-[2-[[(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropanecarbonyl]sulfamoyl]anilino]ethoxy]ethoxy]propanoate;methyl 3-[2-(2-oxoethoxy)ethoxy]propanoate
CID 160901717
trans-(1S,2S)-2-ethenyl-1-ethyl-N-[2-(methylamino)phenyl]sulfonylcyclopropane-1-carboxamide
CID 89298427
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
tert-butyl N-[(1R,2S)-2-ethenyl-1-[[ethyl(methyl)sulfamoyl]carbamoyl]cyclopropyl]carbamate
CID 59386553
4-acetyl-1-(4-chlorophenyl)-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]piperazine-2-carboxamide
CID 24880676
(3S,4R)-1-benzyl-N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-phenylpyrrolidine-3-carboxamide
CID 24880738
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
tert-butyl N-[(1R,2R)-2-ethyl-1-[(2-methylphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 59441350
methyl 9-[2-[[(1S,2S)-1-[[2-[cyclopentylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-2-ethenylcyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoate
CID 67542471
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate (CID 158419863) is tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;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)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;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)c1ccccc1N.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)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is HAIYVTQXWFEJNB-ZXMHMJNHSA-N. The full InChI is InChI=1S/C18H25N3O5S.C17H23N3O5S/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;1-5-11-10-17(11,19-15(22)25-16(2,3)4)14(21)20-26(23,24)13-9-7-6-8-12(13)18/h6-10,12,19H,1,11H2,2-5H3,(H,20,23)(H,21,22);5-9,11H,1,10,18H2,2-4H3,(H,19,22)(H,20,21)/t12-,18-;11-,17-/m11/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 776.94 g/mol, XLogP of 3.55, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-[(2-aminophenyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamate;tert-butyl N-[(1R,2S)-2-ethenyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 158419863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).