N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C21H29N3O5S — CID 74578397

IUPACN-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2OC(CO)C(O)C2N(C)CCc2ccccn2)cc1
InChIInChI=1S/C21H29N3O5S/c1-15-6-8-17(9-7-15)30(27,28)23-13-18-20(21(26)19(14-25)29-18)24(2)12-10-16-5-3-4-11-22-16/h3-9,11,18-21,23,25-26H,10,12-14H2,1-2H3
InChIKeyRYGWLXFEDYTBCQ-UHFFFAOYSA-N
MW435.55 g/mol
LogP0.33
Rot. Bonds9

About N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 74578397) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID74578397
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC NameN-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2OC(CO)C(O)C2N(C)CCc2ccccn2)cc1
InChIInChI=1S/C21H29N3O5S/c1-15-6-8-17(9-7-15)30(27,28)23-13-18-20(21(26)19(14-25)29-18)24(2)12-10-16-5-3-4-11-22-16/h3-9,11,18-21,23,25-26H,10,12-14H2,1-2H3
InChIKeyRYGWLXFEDYTBCQ-UHFFFAOYSA-N
XLogP0.33
TPSA111.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 50.33
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]benzamide
CID 74578383
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-3-phenylurea;dihydrochloride
CID 146118897
5-[(dimethylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol
CID 74578427
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 162796952
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[methyl(2-pyridin-2-ylethyl)amino]oxolan-3-ol
CID 28962296
3-chloro-4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962252
N-[[4-hydroxy-5-(hydroxymethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 74577919
5-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 74577760
4-methyl-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 731623
2-[3,4-dihydroxy-5-[[(4-methylphenyl)sulfonylamino]methyl]oxolan-2-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 74451388
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255

Frequently Asked Questions

What is the IUPAC name of N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 74578397) is N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2OC(CO)C(O)C2N(C)CCc2ccccn2)cc1.
What is the InChIKey of N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is RYGWLXFEDYTBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-15-6-8-17(9-7-15)30(27,28)23-13-18-20(21(26)19(14-25)29-18)24(2)12-10-16-5-3-4-11-22-16/h3-9,11,18-21,23,25-26H,10,12-14H2,1-2H3.
What are the key properties of N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 0.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-pyridin-2-ylethyl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 74578397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).