N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide

C12H20N2O3S — CID 104552576

IUPACN-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)C(C)CO)cc1
InChIInChI=1S/C12H20N2O3S/c1-10(9-15)14(3)18(16,17)12-6-4-11(5-7-12)8-13-2/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyRJYYVRNKMWPGEN-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.41
Rot. Bonds6

About N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide

N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide (PubChem CID 104552576) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
PubChem CID104552576
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC NameN-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide
SMILESCNCc1ccc(S(=O)(=O)N(C)C(C)CO)cc1
InChIInChI=1S/C12H20N2O3S/c1-10(9-15)14(3)18(16,17)12-6-4-11(5-7-12)8-13-2/h4-7,10,13,15H,8-9H2,1-3H3
InChIKeyRJYYVRNKMWPGEN-UHFFFAOYSA-N
XLogP0.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 60824808
N-[(2S)-1-hydroxypropan-2-yl]-N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 97083157
N-ethyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 60824654
N-methyl-N-propan-2-yl-4-(propylaminomethyl)benzenesulfonamide
CID 54921908
N-ethyl-4-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 60823564
3-amino-4-hydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 104550970
3-[4-[1-hydroxypropan-2-yl(methyl)sulfamoyl]phenoxy]propanoic acid
CID 104551520
N-cyclopentyl-N-methyl-4-(methylaminomethyl)benzenesulfonamide
CID 60823251
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
4-[(cyclopropylamino)methyl]-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 60824035
4-[[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methylamino]methyl]benzoic acid
CID 122030686
N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-2-propylsulfonylpropanamide
CID 47732115

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide (CID 104552576) is N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide is CNCc1ccc(S(=O)(=O)N(C)C(C)CO)cc1.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide?
The InChIKey is RJYYVRNKMWPGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-10(9-15)14(3)18(16,17)12-6-4-11(5-7-12)8-13-2/h4-7,10,13,15H,8-9H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide?
N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N-methyl-4-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 104552576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).