3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide

C16H20N2O3S — CID 134482302

IUPAC3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CN(C)C(O)c2ccccc2)c1
InChIInChI=1S/C16H20N2O3S/c1-17-22(20,21)15-10-6-7-13(11-15)12-18(2)16(19)14-8-4-3-5-9-14/h3-11,16-17,19H,12H2,1-2H3
InChIKeyIECSFRTXJDFADZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.72
Rot. Bonds6

About 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide

3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide (PubChem CID 134482302) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide
PubChem CID134482302
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(CN(C)C(O)c2ccccc2)c1
InChIInChI=1S/C16H20N2O3S/c1-17-22(20,21)15-10-6-7-13(11-15)12-18(2)16(19)14-8-4-3-5-9-14/h3-11,16-17,19H,12H2,1-2H3
InChIKeyIECSFRTXJDFADZ-UHFFFAOYSA-N
XLogP1.72
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-[[[(1S)-1-phenylpropyl]amino]methyl]benzenesulfonamide
CID 95624419
1-(cyclopropylmethyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]-1-(1-phenylethyl)urea
CID 86876562
3-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 134204060
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2607540
4-[2-(dibenzylamino)-1-hydroxyethyl]-N-methylbenzenesulfonamide
CID 70575937
N-benzyl-N-ethyl-3-(methylsulfamoyl)benzamide
CID 100623214
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
2-methoxy-2-[3-(methylsulfamoyl)phenyl]acetic acid
CID 22707109
2-(N-methylanilino)-N-[[3-(methylsulfamoyl)phenyl]methyl]benzamide
CID 55933427
1-(2-cyanopropyl)-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 51084556
1-[(2R)-2-cyanopropyl]-1-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]urea
CID 94171885
3-amino-N-[1-[3-(methylsulfamoyl)phenyl]ethyl]-3-phenylpropanamide;hydrochloride
CID 119951139

Frequently Asked Questions

What is the IUPAC name of 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide (CID 134482302) is 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(CN(C)C(O)c2ccccc2)c1.
What is the InChIKey of 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide?
The InChIKey is IECSFRTXJDFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-17-22(20,21)15-10-6-7-13(11-15)12-18(2)16(19)14-8-4-3-5-9-14/h3-11,16-17,19H,12H2,1-2H3.
What are the key properties of 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide?
3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[hydroxy(phenyl)methyl]-methylamino]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 134482302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).