N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide

C33H34INO6S — CID 14607304

IUPACN-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
SMILESO=S(=O)(NC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1I)c1ccccc1
InChIInChI=1S/C33H34INO6S/c34-30-32(40-23-27-17-9-3-10-18-27)31(39-22-26-15-7-2-8-16-26)29(24-38-21-25-13-5-1-6-14-25)41-33(30)35-42(36,37)28-19-11-4-12-20-28/h1-20,29-33,35H,21-24H2
InChIKeyDKTIKLXDKZUMIR-UHFFFAOYSA-N
MW699.61 g/mol
LogP5.88
Rot. Bonds13

About N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide

N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide (PubChem CID 14607304) has the molecular formula C33H34INO6S and a molecular weight of 699.61 g/mol. Its IUPAC name is N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
PubChem CID14607304
Molecular FormulaC33H34INO6S
Molecular Weight699.61 g/mol
Exact Mass699.12
IUPAC NameN-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
SMILESO=S(=O)(NC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1I)c1ccccc1
InChIInChI=1S/C33H34INO6S/c34-30-32(40-23-27-17-9-3-10-18-27)31(39-22-26-15-7-2-8-16-26)29(24-38-21-25-13-5-1-6-14-25)41-33(30)35-42(36,37)28-19-11-4-12-20-28/h1-20,29-33,35H,21-24H2
InChIKeyDKTIKLXDKZUMIR-UHFFFAOYSA-N
XLogP5.88
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide (CID 14607304) is N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide is O=S(=O)(NC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1I)c1ccccc1.
What is the InChIKey of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide?
The InChIKey is DKTIKLXDKZUMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34INO6S/c34-30-32(40-23-27-17-9-3-10-18-27)31(39-22-26-15-7-2-8-16-26)29(24-38-21-25-13-5-1-6-14-25)41-33(30)35-42(36,37)28-19-11-4-12-20-28/h1-20,29-33,35H,21-24H2.
What are the key properties of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide?
N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide has a molecular weight of 699.61 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide is sourced from PubChem (CID 14607304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).