tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate

C24H28N2O6S — CID 163559690

IUPACtert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESC=CC1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H28N2O6S/c1-5-18-15-24(18,25-22(28)32-23(2,3)4)21(27)26-33(29,30)20-13-9-12-19(14-20)31-16-17-10-7-6-8-11-17/h5-14,18H,1,15-16H2,2-4H3,(H,25,28)(H,26,27)/t18?,24-/m1/s1
InChIKeyFQDZDLUAGWYTMI-VCUSLETLSA-N
MW472.56 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate

tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate (PubChem CID 163559690) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
PubChem CID163559690
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Nametert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
SMILESC=CC1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C24H28N2O6S/c1-5-18-15-24(18,25-22(28)32-23(2,3)4)21(27)26-33(29,30)20-13-9-12-19(14-20)31-16-17-10-7-6-8-11-17/h5-14,18H,1,15-16H2,2-4H3,(H,25,28)(H,26,27)/t18?,24-/m1/s1
InChIKeyFQDZDLUAGWYTMI-VCUSLETLSA-N
XLogP3.54
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665629
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 59665697
(3R,4R)-4-[acetyl(methyl)amino]-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-(naphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 59665827
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
cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59551135
ethyl 3-[[3-[[(1S,2S)-2-ethenyl-1-methylcyclopropanecarbonyl]sulfamoyl]phenyl]methoxy]benzoate
CID 59665702
tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate
CID 158234132
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[1-[(2S,3S)-2-[[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methylpropyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 143195944

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate (CID 163559690) is tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate is C=CC1C[C@]1(NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
The InChIKey is FQDZDLUAGWYTMI-VCUSLETLSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-5-18-15-24(18,25-22(28)32-23(2,3)4)21(27)26-33(29,30)20-13-9-12-19(14-20)31-16-17-10-7-6-8-11-17/h5-14,18H,1,15-16H2,2-4H3,(H,25,28)(H,26,27)/t18?,24-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate?
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate has a molecular weight of 472.56 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate is sourced from PubChem (CID 163559690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).