2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide

C41H49NO6S — CID 73124032

IUPAC2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=CCCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H49NO6S/c1-41(2,3)49(43)42-26-16-25-36-38(45-28-33-19-10-5-11-20-33)40(47-30-35-23-14-7-15-24-35)39(46-29-34-21-12-6-13-22-34)37(48-36)31-44-27-32-17-8-4-9-18-32/h4-15,17-24,26,36-40H,16,25,27-31H2,1-3H3
InChIKeyKSZZQSVXSBBXED-UHFFFAOYSA-N
MW683.91 g/mol
LogP8.04
Rot. Bonds17

About 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide

2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide (PubChem CID 73124032) has the molecular formula C41H49NO6S and a molecular weight of 683.91 g/mol. Its IUPAC name is 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
PubChem CID73124032
Molecular FormulaC41H49NO6S
Molecular Weight683.91 g/mol
Exact Mass683.33
IUPAC Name2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide
SMILESCC(C)(C)S(=O)N=CCCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C41H49NO6S/c1-41(2,3)49(43)42-26-16-25-36-38(45-28-33-19-10-5-11-20-33)40(47-30-35-23-14-7-15-24-35)39(46-29-34-21-12-6-13-22-34)37(48-36)31-44-27-32-17-8-4-9-18-32/h4-15,17-24,26,36-40H,16,25,27-31H2,1-3H3
InChIKeyKSZZQSVXSBBXED-UHFFFAOYSA-N
XLogP8.04
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.91
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
The IUPAC name of 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide (CID 73124032) is 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide.
What is the SMILES notation for 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
The canonical SMILES for 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide is CC(C)(C)S(=O)N=CCCC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
The InChIKey is KSZZQSVXSBBXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49NO6S/c1-41(2,3)49(43)42-26-16-25-36-38(45-28-33-19-10-5-11-20-33)40(47-30-35-23-14-7-15-24-35)39(46-29-34-21-12-6-13-22-34)37(48-36)31-44-27-32-17-8-4-9-18-32/h4-15,17-24,26,36-40H,16,25,27-31H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide?
2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide has a molecular weight of 683.91 g/mol, XLogP of 8.04, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propylidene]propane-2-sulfinamide is sourced from PubChem (CID 73124032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).