benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate

C20H18FNO4S2 — CID 41193351

IUPACbenzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate
SMILESO=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C20H18FNO4S2/c21-16-8-10-17(11-9-16)28(24,25)19(18-7-4-12-27-18)13-22-20(23)26-14-15-5-2-1-3-6-15/h1-12,19H,13-14H2,(H,22,23)/t19-/m0/s1
InChIKeyZHDANGWZMMSIQI-IBGZPJMESA-N
MW419.50 g/mol
LogP4.33
Rot. Bonds7

About benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate

benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate (PubChem CID 41193351) has the molecular formula C20H18FNO4S2 and a molecular weight of 419.50 g/mol. Its IUPAC name is benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate
PubChem CID41193351
Molecular FormulaC20H18FNO4S2
Molecular Weight419.50 g/mol
Exact Mass419.07
IUPAC Namebenzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate
SMILESO=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)OCc1ccccc1
InChIInChI=1S/C20H18FNO4S2/c21-16-8-10-17(11-9-16)28(24,25)19(18-7-4-12-27-18)13-22-20(23)26-14-15-5-2-1-3-6-15/h1-12,19H,13-14H2,(H,22,23)/t19-/m0/s1
InChIKeyZHDANGWZMMSIQI-IBGZPJMESA-N
XLogP4.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-{1-[(4-methylphenyl)sulfonyl]heptyl}carbamate
CID 3418933
Benzyl (2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)carbamate
CID 18574180
Benzyl (2-(thiophen-2-yl)-2-(thiophen-2-ylsulfonyl)ethyl)carbamate
CID 18574206
Benzyl [(benzenesulfonyl)(phenyl)methyl]carbamate
CID 12965360
Benzyl 3-(1-thiophen-2-ylpropan-2-ylsulfamoylmethyl)pyrrolidine-1-carboxylate
CID 121567785
benzyl (3S)-3-[(5-ethylthiophen-2-yl)methylsulfamoyl]pyrrolidine-1-carboxylate
CID 124736214
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
CID 10623975
(2R)-3-(2-fluorophenyl)-2-(phenylmethoxycarbonylamino)propane-1-sulfonate
CID 58948534
2-[5-(Benzenesulfonyl)-4-[2-fluoro-3-(hydroxymethyl)phenyl]thiophen-2-yl]ethylcarbamic acid
CID 68925393
benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate
CID 89340232
[5-(benzenesulfonyl)-4-(2-fluorophenyl)-3-methylthiophen-2-yl]methyl N-methylcarbamate
CID 140538056
[thiophen-3-yl-(2,4,5-trifluorophenyl)methyl] N-(2-ethylheptyl)carbamate
CID 143124558

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate (CID 41193351) is benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate is O=C(NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(F)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate?
The InChIKey is ZHDANGWZMMSIQI-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18FNO4S2/c21-16-8-10-17(11-9-16)28(24,25)19(18-7-4-12-27-18)13-22-20(23)26-14-15-5-2-1-3-6-15/h1-12,19H,13-14H2,(H,22,23)/t19-/m0/s1.
What are the key properties of benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate?
benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate has a molecular weight of 419.50 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 41193351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).