N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide

C24H31NO6S — CID 110153411

IUPACN-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cc1
InChIInChI=1S/C24H31NO6S/c1-23-14-18(17-6-4-3-5-7-17)15-24(16-26,31-23)13-12-21(22(23)27)25-32(28,29)20-10-8-19(30-2)9-11-20/h3-11,18,21-22,25-27H,12-16H2,1-2H3/t18-,21-,22+,23+,24+/m1/s1
InChIKeyWVWJVENFRAYHJQ-HOTKZRPMSA-N
MW461.58 g/mol
LogP2.58
Rot. Bonds6

About N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide

N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide (PubChem CID 110153411) has the molecular formula C24H31NO6S and a molecular weight of 461.58 g/mol. Its IUPAC name is N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide
PubChem CID110153411
Molecular FormulaC24H31NO6S
Molecular Weight461.58 g/mol
Exact Mass461.19
IUPAC NameN-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cc1
InChIInChI=1S/C24H31NO6S/c1-23-14-18(17-6-4-3-5-7-17)15-24(16-26,31-23)13-12-21(22(23)27)25-32(28,29)20-10-8-19(30-2)9-11-20/h3-11,18,21-22,25-27H,12-16H2,1-2H3/t18-,21-,22+,23+,24+/m1/s1
InChIKeyWVWJVENFRAYHJQ-HOTKZRPMSA-N
XLogP2.58
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide with MolForge

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Related Compounds

3-fluoro-N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]benzamide
CID 110153398
4-methoxy-N-[(1S,2S)-2-[(4-methoxyphenyl)sulfonylamino]cyclohexyl]benzenesulfonamide
CID 101075407
4-(2-methoxyethoxy)-N-(4-phenylcyclohexyl)benzenesulfonamide
CID 46406704
4-[(4-methoxyphenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60808728
N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]-4-methoxybenzenesulfonamide
CID 110125489
N-[1-(bromomethyl)-4-methylcyclohexyl]-4-methoxybenzenesulfonamide
CID 114293987
N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-4-methoxybenzenesulfonamide
CID 165430397
N-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111731273
N-[1-[2-(2-bromophenyl)acetyl]piperidin-4-yl]-4-methoxybenzenesulfonamide
CID 50823527
N-[2-(aminomethyl)cyclopentyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 119985790
N-(2-hydroxyoxolan-3-yl)benzenesulfonamide
CID 141363362
N-benzyl-4-methoxybenzenesulfonamide
CID 741351

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide (CID 110153411) is N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H]2CC[C@@]3(CO)C[C@H](c4ccccc4)C[C@](C)(O3)[C@H]2O)cc1.
What is the InChIKey of N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide?
The InChIKey is WVWJVENFRAYHJQ-HOTKZRPMSA-N. The full InChI is InChI=1S/C24H31NO6S/c1-23-14-18(17-6-4-3-5-7-17)15-24(16-26,31-23)13-12-21(22(23)27)25-32(28,29)20-10-8-19(30-2)9-11-20/h3-11,18,21-22,25-27H,12-16H2,1-2H3/t18-,21-,22+,23+,24+/m1/s1.
What are the key properties of N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide?
N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide has a molecular weight of 461.58 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R,6S,8S)-2-hydroxy-6-(hydroxymethyl)-1-methyl-8-phenyl-10-oxabicyclo[4.3.1]decan-3-yl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 110153411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).