[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate

C22H28N2O3S — CID 11058467

IUPAC[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
SMILESCN=S(=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](OC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)21(27-22(23)25)20(18-11-7-5-8-12-18)17(3)15-28(26,24-4)19-13-9-6-10-14-19/h5-16,20-21H,1-4H3,(H2,23,25)/b17-15-/t20-,21-,28?/m0/s1
InChIKeyDBEGXSVTWSIPLP-ZZZHYEBPSA-N
MW400.54 g/mol
LogP4.95
Rot. Bonds7

About [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate

[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate (PubChem CID 11058467) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate.

Molecular Properties

Compound Name[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
PubChem CID11058467
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
SMILESCN=S(=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](OC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C22H28N2O3S/c1-16(2)21(27-22(23)25)20(18-11-7-5-8-12-18)17(3)15-28(26,24-4)19-13-9-6-10-14-19/h5-16,20-21H,1-4H3,(H2,23,25)/b17-15-/t20-,21-,28?/m0/s1
InChIKeyDBEGXSVTWSIPLP-ZZZHYEBPSA-N
XLogP4.95
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
The IUPAC name of [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate (CID 11058467) is [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate.
What is the SMILES notation for [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
The canonical SMILES for [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate is CN=S(=O)(/C=C(/C)[C@@H](c1ccccc1)[C@@H](OC(N)=O)C(C)C)c1ccccc1.
What is the InChIKey of [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
The InChIKey is DBEGXSVTWSIPLP-ZZZHYEBPSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16(2)21(27-22(23)25)20(18-11-7-5-8-12-18)17(3)15-28(26,24-4)19-13-9-6-10-14-19/h5-16,20-21H,1-4H3,(H2,23,25)/b17-15-/t20-,21-,28?/m0/s1.
What are the key properties of [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
[(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate has a molecular weight of 400.54 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S,4R)-2,5-dimethyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate is sourced from PubChem (CID 11058467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).