3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide

C21H22N2O4S — CID 59143873

IUPAC3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-23(2)15-16-14-20(28(22,24)25)12-13-21(16)27-19-10-8-18(9-11-19)26-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H2,22,24,25)
InChIKeyXLFCZIUYUKEPRS-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.98
Rot. Bonds7

About 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide

3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide (PubChem CID 59143873) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
PubChem CID59143873
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
SMILESCN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H22N2O4S/c1-23(2)15-16-14-20(28(22,24)25)12-13-21(16)27-19-10-8-18(9-11-19)26-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H2,22,24,25)
InChIKeyXLFCZIUYUKEPRS-UHFFFAOYSA-N
XLogP3.98
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]benzenesulfonamide;4-(2,3-dihydro-1,4-benzoxathiin-7-yloxy)-3-[(dimethylamino)methyl]-N-methylbenzenesulfonamide
CID 159663492
3-[2-(dimethylamino)ethyl]-4-quinolin-6-yloxybenzenesulfonamide
CID 91265746
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-4-phenoxybenzenesulfonamide
CID 38019730
4-(3,4-dimethylphenoxy)-3-(methylaminomethyl)benzenesulfonamide
CID 44609064
3-(methoxymethyl)-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609060
2-ethoxy-5-phenoxybenzenesulfonamide
CID 155234436
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
CID 11222497
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
3-[(dimethylamino)methyl]-N-methyl-4-quinolin-6-yloxybenzenesulfonamide
CID 23001827
3-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-(3-methyl-4-methylsulfanylphenoxy)benzenesulfonamide
CID 44609220
N,N-dimethyl-4-(3-sulfamoylphenoxy)benzamide
CID 174161288
3-(2-aminoethyl)-4-(3-chloro-4-fluorophenoxy)benzenesulfonamide
CID 154573621

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide?
The IUPAC name of 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide (CID 59143873) is 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide.
What is the SMILES notation for 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide?
The canonical SMILES for 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide is CN(C)Cc1cc(S(N)(=O)=O)ccc1Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide?
The InChIKey is XLFCZIUYUKEPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-23(2)15-16-14-20(28(22,24)25)12-13-21(16)27-19-10-8-18(9-11-19)26-17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H2,22,24,25).
What are the key properties of 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide?
3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide is sourced from PubChem (CID 59143873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).