[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate

C20H20FNO5S — CID 10835114

IUPAC[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate
SMILESCS(=O)(=O)/C(=C/c1ccccc1)COC(=O)NC(Cc1ccccc1)C(=O)F
InChIInChI=1S/C20H20FNO5S/c1-28(25,26)17(12-15-8-4-2-5-9-15)14-27-20(24)22-18(19(21)23)13-16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,22,24)/b17-12+
InChIKeyPHVBXNVCRDGCAE-SFQUDFHCSA-N
MW405.45 g/mol
LogP2.91
Rot. Bonds8

About [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate

[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate (PubChem CID 10835114) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate.

Molecular Properties

Compound Name[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate
PubChem CID10835114
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate
SMILESCS(=O)(=O)/C(=C/c1ccccc1)COC(=O)NC(Cc1ccccc1)C(=O)F
InChIInChI=1S/C20H20FNO5S/c1-28(25,26)17(12-15-8-4-2-5-9-15)14-27-20(24)22-18(19(21)23)13-16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,22,24)/b17-12+
InChIKeyPHVBXNVCRDGCAE-SFQUDFHCSA-N
XLogP2.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-2-methylsulfonyl-3-phenylprop-2-enoxy]carbonylamino]-3-phenylpropanoic acid
CID 10787345
tert-butyl N-[(2S)-1-methylsulfonyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57214273
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-(2-methylsulfonylethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 56612377
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
2-benzylidene-3-methyl-4-phenylbutanoic acid
CID 175213600
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid;1-methylsulfonylethene
CID 69028391
methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10682227
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate?
The IUPAC name of [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate (CID 10835114) is [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate.
What is the SMILES notation for [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate?
The canonical SMILES for [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate is CS(=O)(=O)/C(=C/c1ccccc1)COC(=O)NC(Cc1ccccc1)C(=O)F.
What is the InChIKey of [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate?
The InChIKey is PHVBXNVCRDGCAE-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-28(25,26)17(12-15-8-4-2-5-9-15)14-27-20(24)22-18(19(21)23)13-16-10-6-3-7-11-16/h2-12,18H,13-14H2,1H3,(H,22,24)/b17-12+.
What are the key properties of [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate?
[(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate has a molecular weight of 405.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methylsulfonyl-3-phenylprop-2-enyl] N-(1-fluoro-1-oxo-3-phenylpropan-2-yl)carbamate is sourced from PubChem (CID 10835114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).