N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide

C28H31NO5S — CID 134949991

IUPACN-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(COC[C@@H]2CCOC(N(C)S(=O)(=O)c3ccc(C)cc3)=C2c2ccccc2)cc1
InChIInChI=1S/C28H31NO5S/c1-21-9-15-26(16-10-21)35(30,31)29(2)28-27(23-7-5-4-6-8-23)24(17-18-34-28)20-33-19-22-11-13-25(32-3)14-12-22/h4-16,24H,17-20H2,1-3H3/t24-/m0/s1
InChIKeyPOBHWMCVLUEXHK-DEOSSOPVSA-N
MW493.63 g/mol
LogP5.25
Rot. Bonds9

About N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide

N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide (PubChem CID 134949991) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide
PubChem CID134949991
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC NameN-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide
SMILESCOc1ccc(COC[C@@H]2CCOC(N(C)S(=O)(=O)c3ccc(C)cc3)=C2c2ccccc2)cc1
InChIInChI=1S/C28H31NO5S/c1-21-9-15-26(16-10-21)35(30,31)29(2)28-27(23-7-5-4-6-8-23)24(17-18-34-28)20-33-19-22-11-13-25(32-3)14-12-22/h4-16,24H,17-20H2,1-3H3/t24-/m0/s1
InChIKeyPOBHWMCVLUEXHK-DEOSSOPVSA-N
XLogP5.25
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,4S)-4-[(4-methoxyphenyl)methoxymethyl]cyclobut-2-en-1-yl]methyl 4-methylbenzenesulfonate
CID 11825268
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 9189457
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
N-(1-benzylpiperidin-4-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 10205113
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
N-(2-diphenylphosphorylethynyl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134850121
(3R,4R)-3-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methoxymethyl]oxan-2-one
CID 134918174
N-(3-ethoxy-2-phenylcyclopent-2-en-1-yl)-N,4-dimethylbenzenesulfonamide
CID 135062861
N-[(4-methoxyphenyl)methyl]-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 24806524
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-(3,5-dimethylphenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 94622750
N-(4-diethoxyphosphoryl-3-phenyl-1,2-oxazol-5-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134849395

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide (CID 134949991) is N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide is COc1ccc(COC[C@@H]2CCOC(N(C)S(=O)(=O)c3ccc(C)cc3)=C2c2ccccc2)cc1.
What is the InChIKey of N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is POBHWMCVLUEXHK-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-21-9-15-26(16-10-21)35(30,31)29(2)28-27(23-7-5-4-6-8-23)24(17-18-34-28)20-33-19-22-11-13-25(32-3)14-12-22/h4-16,24H,17-20H2,1-3H3/t24-/m0/s1.
What are the key properties of N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide?
N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 493.63 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-4-[(4-methoxyphenyl)methoxymethyl]-5-phenyl-3,4-dihydro-2H-pyran-6-yl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 134949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).