N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide

C45H53NO12S — CID 14607318

IUPACN-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide
SMILESCC1(C)OC2OC(COC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3NS(=O)(=O)c3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C45H53NO12S/c1-44(2)55-38-35(54-43-41(40(38)56-44)57-45(3,4)58-43)29-52-42-36(46-59(47,48)33-23-15-8-16-24-33)39(51-27-32-21-13-7-14-22-32)37(50-26-31-19-11-6-12-20-31)34(53-42)28-49-25-30-17-9-5-10-18-30/h5-24,34-43,46H,25-29H2,1-4H3
InChIKeyPVPUASMWBXTTPV-UHFFFAOYSA-N
MW831.98 g/mol
LogP5.86
Rot. Bonds16

About N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide

N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide (PubChem CID 14607318) has the molecular formula C45H53NO12S and a molecular weight of 831.98 g/mol. Its IUPAC name is N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide
PubChem CID14607318
Molecular FormulaC45H53NO12S
Molecular Weight831.98 g/mol
Exact Mass831.33
IUPAC NameN-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide
SMILESCC1(C)OC2OC(COC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3NS(=O)(=O)c3ccccc3)C3OC(C)(C)OC3C2O1
InChIInChI=1S/C45H53NO12S/c1-44(2)55-38-35(54-43-41(40(38)56-44)57-45(3,4)58-43)29-52-42-36(46-59(47,48)33-23-15-8-16-24-33)39(51-27-32-21-13-7-14-22-32)37(50-26-31-19-11-6-12-20-31)34(53-42)28-49-25-30-17-9-5-10-18-30/h5-24,34-43,46H,25-29H2,1-4H3
InChIKeyPVPUASMWBXTTPV-UHFFFAOYSA-N
XLogP5.86
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.98
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide?
The IUPAC name of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide (CID 14607318) is N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide is CC1(C)OC2OC(COC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3NS(=O)(=O)c3ccccc3)C3OC(C)(C)OC3C2O1.
What is the InChIKey of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide?
The InChIKey is PVPUASMWBXTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53NO12S/c1-44(2)55-38-35(54-43-41(40(38)56-44)57-45(3,4)58-43)29-52-42-36(46-59(47,48)33-23-15-8-16-24-33)39(51-27-32-21-13-7-14-22-32)37(50-26-31-19-11-6-12-20-31)34(53-42)28-49-25-30-17-9-5-10-18-30/h5-24,34-43,46H,25-29H2,1-4H3.
What are the key properties of N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide?
N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide has a molecular weight of 831.98 g/mol, XLogP of 5.86, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methoxy]oxan-3-yl]benzenesulfonamide is sourced from PubChem (CID 14607318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).