N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide

C28H32INO6S — CID 166449024

IUPACN-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOC1OC(CI)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32INO6S/c1-20-13-15-23(16-14-20)37(31,32)30-25-27(35-19-22-11-7-4-8-12-22)26(24(17-29)36-28(25)33-2)34-18-21-9-5-3-6-10-21/h3-16,24-28,30H,17-19H2,1-2H3
InChIKeyIIXBPEPXTOQTQL-UHFFFAOYSA-N
MW637.54 g/mol
LogP4.62
Rot. Bonds11

About N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide

N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 166449024) has the molecular formula C28H32INO6S and a molecular weight of 637.54 g/mol. Its IUPAC name is N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
PubChem CID166449024
Molecular FormulaC28H32INO6S
Molecular Weight637.54 g/mol
Exact Mass637.10
IUPAC NameN-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
SMILESCOC1OC(CI)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H32INO6S/c1-20-13-15-23(16-14-20)37(31,32)30-25-27(35-19-22-11-7-4-8-12-22)26(24(17-29)36-28(25)33-2)34-18-21-9-5-3-6-10-21/h3-16,24-28,30H,17-19H2,1-2H3
InChIKeyIIXBPEPXTOQTQL-UHFFFAOYSA-N
XLogP4.62
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.54
LogP ≤ 54.62
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-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide (CID 166449024) is N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide is COC1OC(CI)C(OCc2ccccc2)C(OCc2ccccc2)C1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is IIXBPEPXTOQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32INO6S/c1-20-13-15-23(16-14-20)37(31,32)30-25-27(35-19-22-11-7-4-8-12-22)26(24(17-29)36-28(25)33-2)34-18-21-9-5-3-6-10-21/h3-16,24-28,30H,17-19H2,1-2H3.
What are the key properties of N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide?
N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 637.54 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166449024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).