4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide

C13H22N2O4S — CID 107866294

IUPAC4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(CO)(CO)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N2O4S/c1-4-13(9-16,10-17)14-11-5-7-12(8-6-11)20(18,19)15(2)3/h5-8,14,16-17H,4,9-10H2,1-3H3
InChIKeyNAJCGSQHQFARAQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.48
Rot. Bonds7

About 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide

4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107866294) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID107866294
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCC(CO)(CO)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C13H22N2O4S/c1-4-13(9-16,10-17)14-11-5-7-12(8-6-11)20(18,19)15(2)3/h5-8,14,16-17H,4,9-10H2,1-3H3
InChIKeyNAJCGSQHQFARAQ-UHFFFAOYSA-N
XLogP0.48
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-chloro-2-(chloromethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 107867296
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
CID 103738506
4-(ethylamino)-N,N-dimethylbenzenesulfonamide
CID 43415076
4-(2-hydroxyethylamino)-N,N-dimethylbenzenesulfonamide
CID 43453910
2-[4-(dimethylsulfamoyl)anilino]-N,N-dimethylacetamide
CID 43387793
4-amino-3-(3-ethylpentan-3-ylamino)-N,N-dimethylbenzenesulfonamide
CID 82902002
2-anilino-2-ethylbutan-1-ol
CID 61046791
N,N-dimethyl-4-(methylamino)benzenesulfonamide;hydrochloride
CID 86775481
N-[1-chloro-2-(chloromethyl)butan-2-yl]-4-ethylsulfonylaniline
CID 107867414
2-(diethylamino)-N-[4-(dimethylsulfamoyl)phenyl]acetamide
CID 17432578
4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-N,N-dimethylbenzenesulfonamide
CID 106145518
4-[(4-hydroxy-2-methylbutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 66107751

Frequently Asked Questions

What is the IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide (CID 107866294) is 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide is CCC(CO)(CO)Nc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is NAJCGSQHQFARAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-4-13(9-16,10-17)14-11-5-7-12(8-6-11)20(18,19)15(2)3/h5-8,14,16-17H,4,9-10H2,1-3H3.
What are the key properties of 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide?
4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107866294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).