benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate

C25H26FNO3S — CID 134374241

IUPACbenzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CN(CCC[S@@](=O)c2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H26FNO3S/c1-20-8-10-21(11-9-20)18-27(25(28)30-19-22-6-3-2-4-7-22)16-5-17-31(29)24-14-12-23(26)13-15-24/h2-4,6-15H,5,16-19H2,1H3/t31-/m1/s1
InChIKeyKKWCZLZORULABP-WJOKGBTCSA-N
MW439.55 g/mol
LogP5.47
Rot. Bonds9

About benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate

benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate (PubChem CID 134374241) has the molecular formula C25H26FNO3S and a molecular weight of 439.55 g/mol. Its IUPAC name is benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate
PubChem CID134374241
Molecular FormulaC25H26FNO3S
Molecular Weight439.55 g/mol
Exact Mass439.16
IUPAC Namebenzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate
SMILESCc1ccc(CN(CCC[S@@](=O)c2ccc(F)cc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H26FNO3S/c1-20-8-10-21(11-9-20)18-27(25(28)30-19-22-6-3-2-4-7-22)16-5-17-31(29)24-14-12-23(26)13-15-24/h2-4,6-15H,5,16-19H2,1H3/t31-/m1/s1
InChIKeyKKWCZLZORULABP-WJOKGBTCSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.55
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl [(benzenesulfonyl)(phenyl)methyl]carbamate
CID 12965360
(4-Fluorophenyl)methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 6733647
[3-Fluoro-4-(trifluoromethyl)phenyl]methyl 4-[(2-tert-butylsulfanylphenyl)methyl]piperazine-1-carboxylate
CID 6736580
benzyl N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]-N-methylcarbamate
CID 10695984
benzyl N-ethyl-N-[[5-(4-fluorophenyl)-4-(4-methylsulfanylphenyl)thiophen-2-yl]methyl]carbamate
CID 23372734
Benzyl 3-(4-fluorophenyl)sulfonyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 123454368
Methyl 3-(benzenesulfinyl)-3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]pyrrolidine-1-carboxylate
CID 134373940
Tert-butyl 3-[4-[2-[(2,6-difluorophenyl)methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carboxylate
CID 134373984
Benzyl 3-(4-fluorophenyl)sulfinyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 134374258
benzyl (2R,4R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283968
benzyl (2R)-2-(4-fluorophenyl)-4-methylsulfonylpiperidine-1-carboxylate
CID 135283980
Benzyl 2-(4-fluorophenyl)-4-methylsulfanylpiperidine-1-carboxylate
CID 135352119

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate?
The IUPAC name of benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate (CID 134374241) is benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate?
The canonical SMILES for benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate is Cc1ccc(CN(CCC[S@@](=O)c2ccc(F)cc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate?
The InChIKey is KKWCZLZORULABP-WJOKGBTCSA-N. The full InChI is InChI=1S/C25H26FNO3S/c1-20-8-10-21(11-9-20)18-27(25(28)30-19-22-6-3-2-4-7-22)16-5-17-31(29)24-14-12-23(26)13-15-24/h2-4,6-15H,5,16-19H2,1H3/t31-/m1/s1.
What are the key properties of benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate?
benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate has a molecular weight of 439.55 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(R)-(4-fluorophenyl)sulfinyl]propyl]-N-[(4-methylphenyl)methyl]carbamate is sourced from PubChem (CID 134374241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).