N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide

C22H30N2O6S — CID 162796952

IUPACN-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N(C)CCc2ccccc2)cc1
InChIInChI=1S/C22H30N2O6S/c1-24(13-12-16-6-4-3-5-7-16)21-19(30-20(15-25)22(21)26)14-23-31(27,28)18-10-8-17(29-2)9-11-18/h3-11,19-23,25-26H,12-15H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeyLCWJSBGVPNCPSC-CIAFKFPVSA-N
MW450.56 g/mol
LogP0.64
Rot. Bonds10

About N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide

N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide (PubChem CID 162796952) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
PubChem CID162796952
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC NameN-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N(C)CCc2ccccc2)cc1
InChIInChI=1S/C22H30N2O6S/c1-24(13-12-16-6-4-3-5-7-16)21-19(30-20(15-25)22(21)26)14-23-31(27,28)18-10-8-17(29-2)9-11-18/h3-11,19-23,25-26H,12-15H2,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeyLCWJSBGVPNCPSC-CIAFKFPVSA-N
XLogP0.64
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74578397
1-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 162796949
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118881
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzamide
CID 28961452
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-piperidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 28962111
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 146118642
N-[[(2S,3R,4S,5S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 163076911

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide (CID 162796952) is N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2N(C)CCc2ccccc2)cc1.
What is the InChIKey of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
The InChIKey is LCWJSBGVPNCPSC-CIAFKFPVSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-24(13-12-16-6-4-3-5-7-16)21-19(30-20(15-25)22(21)26)14-23-31(27,28)18-10-8-17(29-2)9-11-18/h3-11,19-23,25-26H,12-15H2,1-2H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide?
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide has a molecular weight of 450.56 g/mol, XLogP of 0.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 162796952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).