3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide

C18H24N2O4S2 — CID 44609220

IUPAC3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CNC[C@H](C)O)cc1C
InChIInChI=1S/C18H24N2O4S2/c1-12-8-15(4-7-18(12)25-3)24-17-6-5-16(26(19,22)23)9-14(17)11-20-10-13(2)21/h4-9,13,20-21H,10-11H2,1-3H3,(H2,19,22,23)/t13-/m0/s1
InChIKeyYKSZBZJMWSVDLD-ZDUSSCGKSA-N
MW396.53 g/mol
LogP2.63
Rot. Bonds8

About 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide

3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide (PubChem CID 44609220) has the molecular formula C18H24N2O4S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
PubChem CID44609220
Molecular FormulaC18H24N2O4S2
Molecular Weight396.53 g/mol
Exact Mass396.12
IUPAC Name3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CNC[C@H](C)O)cc1C
InChIInChI=1S/C18H24N2O4S2/c1-12-8-15(4-7-18(12)25-3)24-17-6-5-16(26(19,22)23)9-14(17)11-20-10-13(2)21/h4-9,13,20-21H,10-11H2,1-3H3,(H2,19,22,23)/t13-/m0/s1
InChIKeyYKSZBZJMWSVDLD-ZDUSSCGKSA-N
XLogP2.63
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
CID 59143904
sodium;diacetyloxyboranyl acetate;hydride;3-[(2-hydroxyethylamino)methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide;3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 159174221
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
CID 44609064
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609221
3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609848
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
CID 59143873
tert-butyl N-[3-(1-hydroxy-2-methylpropyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]sulfonylcarbamate;tert-butyl N-[4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropanoyl)phenyl]sulfonylcarbamate;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylprop-1-enyl)benzenesulfonamide;4-(3-methyl-4-methylsulfanylphenoxy)-3-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 161062292
2-(hydroxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129655
N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine
CID 83141064
2-(methoxymethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinoamino)benzene
CID 58129653

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The IUPAC name of 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide (CID 44609220) is 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The canonical SMILES for 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide is CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CNC[C@H](C)O)cc1C.
What is the InChIKey of 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
The InChIKey is YKSZBZJMWSVDLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O4S2/c1-12-8-15(4-7-18(12)25-3)24-17-6-5-16(26(19,22)23)9-14(17)11-20-10-13(2)21/h4-9,13,20-21H,10-11H2,1-3H3,(H2,19,22,23)/t13-/m0/s1.
What are the key properties of 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide?
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide has a molecular weight of 396.53 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide is sourced from PubChem (CID 44609220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).