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

C21H26N2O3S — CID 10872755

IUPAC[(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
SMILESCN=S(=O)(/C=C/[C@@H](c1ccccc1)[C@@H](OC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-16(2)20(26-21(22)24)19(17-10-6-4-7-11-17)14-15-27(25,23-3)18-12-8-5-9-13-18/h4-16,19-20H,1-3H3,(H2,22,24)/b15-14+/t19-,20-,27?/m0/s1
InChIKeyZARMMYGCWJCOOU-YUNAZBHJSA-N
MW386.52 g/mol
LogP4.56
Rot. Bonds7

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

[(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate (PubChem CID 10872755) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate.

Molecular Properties

Compound Name[(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
PubChem CID10872755
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name[(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate
SMILESCN=S(=O)(/C=C/[C@@H](c1ccccc1)[C@@H](OC(N)=O)C(C)C)c1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-16(2)20(26-21(22)24)19(17-10-6-4-7-11-17)14-15-27(25,23-3)18-12-8-5-9-13-18/h4-16,19-20H,1-3H3,(H2,22,24)/b15-14+/t19-,20-,27?/m0/s1
InChIKeyZARMMYGCWJCOOU-YUNAZBHJSA-N
XLogP4.56
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
The IUPAC name of [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate (CID 10872755) is [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate.
What is the SMILES notation for [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
The canonical SMILES for [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate is CN=S(=O)(/C=C/[C@@H](c1ccccc1)[C@@H](OC(N)=O)C(C)C)c1ccccc1.
What is the InChIKey of [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
The InChIKey is ZARMMYGCWJCOOU-YUNAZBHJSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16(2)20(26-21(22)24)19(17-10-6-4-7-11-17)14-15-27(25,23-3)18-12-8-5-9-13-18/h4-16,19-20H,1-3H3,(H2,22,24)/b15-14+/t19-,20-,27?/m0/s1.
What are the key properties of [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate?
[(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate has a molecular weight of 386.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S,4S)-2-methyl-6-(N-methyl-S-phenylsulfonimidoyl)-4-phenylhex-5-en-3-yl] carbamate is sourced from PubChem (CID 10872755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).