6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide

C21H28N2O6S2 — CID 24579792

IUPAC6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCC(O)COc2ccc(C(C)=O)cc2OC)nc1
InChIInChI=1S/C21H28N2O6S2/c1-5-23(6-2)31(26,27)18-8-10-21(22-12-18)30-14-17(25)13-29-19-9-7-16(15(3)24)11-20(19)28-4/h7-12,17,25H,5-6,13-14H2,1-4H3
InChIKeyJHRGGASYMYRIQO-UHFFFAOYSA-N
MW468.60 g/mol
LogP2.86
Rot. Bonds12

About 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide

6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide (PubChem CID 24579792) has the molecular formula C21H28N2O6S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
PubChem CID24579792
Molecular FormulaC21H28N2O6S2
Molecular Weight468.60 g/mol
Exact Mass468.14
IUPAC Name6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(SCC(O)COc2ccc(C(C)=O)cc2OC)nc1
InChIInChI=1S/C21H28N2O6S2/c1-5-23(6-2)31(26,27)18-8-10-21(22-12-18)30-14-17(25)13-29-19-9-7-16(15(3)24)11-20(19)28-4/h7-12,17,25H,5-6,13-14H2,1-4H3
InChIKeyJHRGGASYMYRIQO-UHFFFAOYSA-N
XLogP2.86
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[3-(2-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide
CID 55503258
1-[4-[2-hydroxy-3-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24578316
1-[4-[3-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579711
1-[4-[2-hydroxy-3-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropoxy]-3-methoxyphenyl]ethanone
CID 24579905
1-[4-[3-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 24579831
4-(4-acetyl-2-methoxyphenoxy)-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]butanamide
CID 55791807
1-[4-[(2R)-2-hydroxy-3-pyrazol-1-ylpropoxy]-3-methoxyphenyl]ethanone
CID 7444923
1-[4-[2-hydroxy-3-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propoxy]-3-methoxyphenyl]ethanone
CID 24580259
2-[[5-(diethylsulfamoyl)-2-pyridinyl]sulfanyl]-N-[(2,3-dimethoxyphenyl)methyl]-N-methylacetamide
CID 24579788
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 55454405
1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
4-(diethylsulfamoyl)-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613417

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
The IUPAC name of 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide (CID 24579792) is 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
The canonical SMILES for 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide is CCN(CC)S(=O)(=O)c1ccc(SCC(O)COc2ccc(C(C)=O)cc2OC)nc1.
What is the InChIKey of 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
The InChIKey is JHRGGASYMYRIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S2/c1-5-23(6-2)31(26,27)18-8-10-21(22-12-18)30-14-17(25)13-29-19-9-7-16(15(3)24)11-20(19)28-4/h7-12,17,25H,5-6,13-14H2,1-4H3.
What are the key properties of 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide?
6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide has a molecular weight of 468.60 g/mol, XLogP of 2.86, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]sulfanyl-N,N-diethylpyridine-3-sulfonamide is sourced from PubChem (CID 24579792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).