2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C12H20N2O5S — CID 107849381

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1NC(CO)(CO)CO
InChIInChI=1S/C12H20N2O5S/c1-14(2)20(18,19)11-6-4-3-5-10(11)13-12(7-15,8-16)9-17/h3-6,13,15-17H,7-9H2,1-2H3
InChIKeyVOWFFMDCPKTAPI-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.94
Rot. Bonds7

About 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107849381) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID107849381
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1NC(CO)(CO)CO
InChIInChI=1S/C12H20N2O5S/c1-14(2)20(18,19)11-6-4-3-5-10(11)13-12(7-15,8-16)9-17/h3-6,13,15-17H,7-9H2,1-2H3
InChIKeyVOWFFMDCPKTAPI-UHFFFAOYSA-N
XLogP-0.94
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1-chloro-2-methylbutan-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 65028243
N,N-dimethyl-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenesulfonamide
CID 79562680
2-(2-cyclopentylethylamino)-N,N-dimethylbenzenesulfonamide
CID 60920166
2-[2-(2-hydroxyethoxy)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 55084058
2-(cyclopentylamino)-N,N-dimethylbenzenesulfonamide
CID 43383449
2-(2-ethylsulfonylanilino)-2-methylpropan-1-ol
CID 43500186
2-(3-aminobutylamino)-N,N-dimethylbenzenesulfonamide
CID 63251442
2-[2-(aminomethyl)anilino]-N,N-dimethylbenzenesulfonamide
CID 63759564
2-[2-(diethylamino)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 43454463
N,N-dimethyl-2-(octylamino)benzenesulfonamide
CID 115568876
2-(cycloheptylamino)-N,N-dimethylbenzenesulfonamide
CID 43454494
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 43500172

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 107849381) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1NC(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is VOWFFMDCPKTAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-14(2)20(18,19)11-6-4-3-5-10(11)13-12(7-15,8-16)9-17/h3-6,13,15-17H,7-9H2,1-2H3.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 304.37 g/mol, XLogP of -0.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107849381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).