ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate

C21H23NO6S — CID 87687113

IUPACethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1[C@]1(NC(=O)OCc2ccccc2)C=CCO1
InChIInChI=1S/C21H23NO6S/c1-3-28-29(24,25)19-11-10-16(2)14-18(19)21(12-7-13-27-21)22-20(23)26-15-17-8-5-4-6-9-17/h4-12,14H,3,13,15H2,1-2H3,(H,22,23)/t21-/m0/s1
InChIKeyLTHKZFPXPQFMMQ-NRFANRHFSA-N
MW417.48 g/mol
LogP3.39
Rot. Bonds7

About ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate

ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate (PubChem CID 87687113) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate
PubChem CID87687113
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Nameethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)cc1[C@]1(NC(=O)OCc2ccccc2)C=CCO1
InChIInChI=1S/C21H23NO6S/c1-3-28-29(24,25)19-11-10-16(2)14-18(19)21(12-7-13-27-21)22-20(23)26-15-17-8-5-4-6-9-17/h4-12,14H,3,13,15H2,1-2H3,(H,22,23)/t21-/m0/s1
InChIKeyLTHKZFPXPQFMMQ-NRFANRHFSA-N
XLogP3.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(1,6-dimethyl-2,3-dihydroinden-1-yl)carbamate
CID 145156063
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852
[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl benzenesulfonate
CID 149019199
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-2-hydroxy-3-(4-methylphenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 90141045
ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
CID 159072303
[(2S)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl] 4-methylbenzenesulfonate
CID 11245935
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate?
The IUPAC name of ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate (CID 87687113) is ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate.
What is the SMILES notation for ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate?
The canonical SMILES for ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate is CCOS(=O)(=O)c1ccc(C)cc1[C@]1(NC(=O)OCc2ccccc2)C=CCO1.
What is the InChIKey of ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate?
The InChIKey is LTHKZFPXPQFMMQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-3-28-29(24,25)19-11-10-16(2)14-18(19)21(12-7-13-27-21)22-20(23)26-15-17-8-5-4-6-9-17/h4-12,14H,3,13,15H2,1-2H3,(H,22,23)/t21-/m0/s1.
What are the key properties of ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate?
ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate has a molecular weight of 417.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(5S)-5-(phenylmethoxycarbonylamino)-2H-furan-5-yl]benzenesulfonate is sourced from PubChem (CID 87687113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).