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

C34H36INO6S — CID 166449027

IUPACN-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2I)cc1
InChIInChI=1S/C34H36INO6S/c1-25-17-19-29(20-18-25)43(37,38)36-34-31(35)33(41-23-28-15-9-4-10-16-28)32(40-22-27-13-7-3-8-14-27)30(42-34)24-39-21-26-11-5-2-6-12-26/h2-20,30-34,36H,21-24H2,1H3
InChIKeyRBVLZHPRTIUHMG-UHFFFAOYSA-N
MW713.63 g/mol
LogP6.19
Rot. Bonds13

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

N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 166449027) has the molecular formula C34H36INO6S and a molecular weight of 713.63 g/mol. Its IUPAC name is N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
PubChem CID166449027
Molecular FormulaC34H36INO6S
Molecular Weight713.63 g/mol
Exact Mass713.13
IUPAC NameN-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2I)cc1
InChIInChI=1S/C34H36INO6S/c1-25-17-19-29(20-18-25)43(37,38)36-34-31(35)33(41-23-28-15-9-4-10-16-28)32(40-22-27-13-7-3-8-14-27)30(42-34)24-39-21-26-11-5-2-6-12-26/h2-20,30-34,36H,21-24H2,1H3
InChIKeyRBVLZHPRTIUHMG-UHFFFAOYSA-N
XLogP6.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.63
LogP ≤ 56.19
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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Related Compounds

N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-1-phenylmethanesulfonamide
CID 11307806
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanesulfonamide
CID 11421131
N-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 11490193
N-[(2S,3S,4S,5R,6R)-3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
CID 14607305
N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
CID 14607304
N-[(2S,3S,4S,5R,6R)-3-iodo-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(phenylmethoxymethyl)oxan-2-yl]benzenesulfonamide
CID 16151967
Cyclic amino diselenide
CID 16742022
N-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide
CID 134833221
N-[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanesulfonamide
CID 134833222
4-methyl-N-[(2R,3R,4R)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl]benzenesulfonamide
CID 134846652
N-[6-(iodomethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]-4-methylbenzenesulfonamide
CID 166449024
N-[2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
CID 166449028

Frequently Asked Questions

What is the IUPAC name of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide (CID 166449027) is N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2I)cc1.
What is the InChIKey of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is RBVLZHPRTIUHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36INO6S/c1-25-17-19-29(20-18-25)43(37,38)36-34-31(35)33(41-23-28-15-9-4-10-16-28)32(40-22-27-13-7-3-8-14-27)30(42-34)24-39-21-26-11-5-2-6-12-26/h2-20,30-34,36H,21-24H2,1H3.
What are the key properties of N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide?
N-[3-iodo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 713.63 g/mol, XLogP of 6.19, 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]-4-methylbenzenesulfonamide is sourced from PubChem (CID 166449027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).