[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium

C12H21N2O3S+ — CID 2455455

IUPAC[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium
SMILESC[C@@H](O)C[NH2+]Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H20N2O3S/c1-10(15)8-13-9-11-5-4-6-12(7-11)18(16,17)14(2)3/h4-7,10,13,15H,8-9H2,1-3H3/p+1/t10-/m1/s1
InChIKeyMXIYAYFNNYFXKC-SNVBAGLBSA-O
MW273.38 g/mol
LogP-0.62
Rot. Bonds6

About [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium

[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium (PubChem CID 2455455) has the molecular formula C12H21N2O3S+ and a molecular weight of 273.38 g/mol. Its IUPAC name is [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium.

Molecular Properties

Compound Name[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium
PubChem CID2455455
Molecular FormulaC12H21N2O3S+
Molecular Weight273.38 g/mol
Exact Mass273.13
IUPAC Name[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium
SMILESC[C@@H](O)C[NH2+]Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C12H20N2O3S/c1-10(15)8-13-9-11-5-4-6-12(7-11)18(16,17)14(2)3/h4-7,10,13,15H,8-9H2,1-3H3/p+1/t10-/m1/s1
InChIKeyMXIYAYFNNYFXKC-SNVBAGLBSA-O
XLogP-0.62
TPSA74.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(chloromethyl)-N,N-dimethylbenzenesulfonamide
CID 2106886
3-(aminomethyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333565
3-(2,2-dimethylpropyl)-N,N-dimethylbenzenesulfonamide
CID 59836579
3-[(2,2-dimethylhydrazinyl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114280117
3-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
CID 81444220
N,N-dimethyl-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzenesulfonamide
CID 35064015
2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methyl-N-phenylpropanamide
CID 56807991
(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide
CID 94038343
N,N-dimethylazulene-5-sulfonamide
CID 67469153
3-[[3-(dimethylsulfamoyl)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009600
[3-(dimethylsulfamoyl)phenyl]-methylborinic acid;ethane
CID 144646881
N-(2-hydroxypropyl)-N,3-dimethylbenzenesulfonamide
CID 62335007

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium?
The IUPAC name of [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium (CID 2455455) is [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium.
What is the SMILES notation for [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium?
The canonical SMILES for [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium is C[C@@H](O)C[NH2+]Cc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium?
The InChIKey is MXIYAYFNNYFXKC-SNVBAGLBSA-O. The full InChI is InChI=1S/C12H20N2O3S/c1-10(15)8-13-9-11-5-4-6-12(7-11)18(16,17)14(2)3/h4-7,10,13,15H,8-9H2,1-3H3/p+1/t10-/m1/s1.
What are the key properties of [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium?
[3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium has a molecular weight of 273.38 g/mol, XLogP of -0.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylsulfamoyl)phenyl]methyl-[(2R)-2-hydroxypropyl]azanium is sourced from PubChem (CID 2455455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).