2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide

C11H18N2O4S — CID 168596769

IUPAC2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(NCC(O)CO)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H18N2O4S/c1-7-3-8(2)11(13-5-9(15)6-14)10(4-7)18(12,16)17/h3-4,9,13-15H,5-6H2,1-2H3,(H2,12,16,17)
InChIKeyOQBJITCJCQLNET-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.28
Rot. Bonds5

About 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide

2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide (PubChem CID 168596769) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide
PubChem CID168596769
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(NCC(O)CO)c(S(N)(=O)=O)c1
InChIInChI=1S/C11H18N2O4S/c1-7-3-8(2)11(13-5-9(15)6-14)10(4-7)18(12,16)17/h3-4,9,13-15H,5-6H2,1-2H3,(H2,12,16,17)
InChIKeyOQBJITCJCQLNET-UHFFFAOYSA-N
XLogP-0.28
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873
4-(2-bromo-4,6-dimethylanilino)-3-hydroxybutanoic acid
CID 103259284
5-chloro-2-(2,3-dihydroxypropylamino)benzenesulfonamide
CID 168597285
3-(3,4-dimethylanilino)propane-1,2-diol
CID 76891516
(2R)-3-(4-bromo-3-methylanilino)propane-1,2-diol
CID 70935022
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3,5-dimethylbenzenesulfonamide
CID 168559899
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582
3-(3-methylanilino)propane-1,2-diol
CID 3016394
3-(2,4-dibromo-5-methylanilino)propane-1,2-diol
CID 168596416
3-(2,6-difluoro-3-methylanilino)propane-1,2-diol
CID 82850159
3-(4-bromo-2,5-dimethylanilino)propane-1,2-diol
CID 168596082

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide (CID 168596769) is 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide is Cc1cc(C)c(NCC(O)CO)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide?
The InChIKey is OQBJITCJCQLNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7-3-8(2)11(13-5-9(15)6-14)10(4-7)18(12,16)17/h3-4,9,13-15H,5-6H2,1-2H3,(H2,12,16,17).
What are the key properties of 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide?
2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide has a molecular weight of 274.34 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-3,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 168596769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).