4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide

C19H24N2O3S2 — CID 59143904

IUPAC4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN2CCCC2)cc1C
InChIInChI=1S/C19H24N2O3S2/c1-14-11-16(5-8-19(14)25-2)24-18-7-6-17(26(20,22)23)12-15(18)13-21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,20,22,23)
InChIKeyUUEGIIXKKOHRSP-UHFFFAOYSA-N
MW392.55 g/mol
LogP3.75
Rot. Bonds6

About 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide

4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide (PubChem CID 59143904) has the molecular formula C19H24N2O3S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
PubChem CID59143904
Molecular FormulaC19H24N2O3S2
Molecular Weight392.55 g/mol
Exact Mass392.12
IUPAC Name4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide
SMILESCSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN2CCCC2)cc1C
InChIInChI=1S/C19H24N2O3S2/c1-14-11-16(5-8-19(14)25-2)24-18-7-6-17(26(20,22)23)12-15(18)13-21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,20,22,23)
InChIKeyUUEGIIXKKOHRSP-UHFFFAOYSA-N
XLogP3.75
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609848
3-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609221
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
3-methyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 83271735
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
CID 44609064
3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
CID 59143873
4-amino-3-(4-fluoro-3-methylphenoxy)benzenesulfonamide
CID 82900296
2-(methylaminomethyl)-1-(3-methyl-4-methylsulfanylphenoxy)-4-(sulfinatoamino)benzene
CID 58129642
1-[5-isocyano-2-(3-methyl-4-methylsulfanylphenoxy)phenyl]-N,N-dimethylmethanamine
CID 59143832
3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzenesulfonamide
CID 154573621
4-(4,5-difluoro-2-methylphenoxy)benzenesulfonamide
CID 114276763

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide (CID 59143904) is 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide is CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN2CCCC2)cc1C.
What is the InChIKey of 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide?
The InChIKey is UUEGIIXKKOHRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S2/c1-14-11-16(5-8-19(14)25-2)24-18-7-6-17(26(20,22)23)12-15(18)13-21-9-3-4-10-21/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H2,20,22,23).
What are the key properties of 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide?
4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide has a molecular weight of 392.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-4-methylsulfanylphenoxy)-3-(pyrrolidin-1-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 59143904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).