benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate

C24H22F3NO3S — CID 11476720

IUPACbenzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(S(=O)[C@@H](c2ccccc2)[C@@H](NC(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO3S/c1-17-12-14-20(15-13-17)32(30)21(19-10-6-3-7-11-19)22(24(25,26)27)28-23(29)31-16-18-8-4-2-5-9-18/h2-15,21-22H,16H2,1H3,(H,28,29)/t21-,22+,32?/m0/s1
InChIKeyDNMZJGLDPGUSEV-YWZIIXBHSA-N
MW461.51 g/mol
LogP5.70
Rot. Bonds7

About benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate (PubChem CID 11476720) has the molecular formula C24H22F3NO3S and a molecular weight of 461.51 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate
PubChem CID11476720
Molecular FormulaC24H22F3NO3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Namebenzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate
SMILESCc1ccc(S(=O)[C@@H](c2ccccc2)[C@@H](NC(=O)OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H22F3NO3S/c1-17-12-14-20(15-13-17)32(30)21(19-10-6-3-7-11-19)22(24(25,26)27)28-23(29)31-16-18-8-4-2-5-9-18/h2-15,21-22H,16H2,1H3,(H,28,29)/t21-,22+,32?/m0/s1
InChIKeyDNMZJGLDPGUSEV-YWZIIXBHSA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate (CID 11476720) is benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate is Cc1ccc(S(=O)[C@@H](c2ccccc2)[C@@H](NC(=O)OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate?
The InChIKey is DNMZJGLDPGUSEV-YWZIIXBHSA-N. The full InChI is InChI=1S/C24H22F3NO3S/c1-17-12-14-20(15-13-17)32(30)21(19-10-6-3-7-11-19)22(24(25,26)27)28-23(29)31-16-18-8-4-2-5-9-18/h2-15,21-22H,16H2,1H3,(H,28,29)/t21-,22+,32?/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate has a molecular weight of 461.51 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1,1,1-trifluoro-3-(4-methylphenyl)sulfinyl-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 11476720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).