6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide

C11H18N2O4S — CID 65309956

IUPAC6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide
SMILESCc1ccc(N)c(S(=O)(=O)NC(CO)CO)c1C
InChIInChI=1S/C11H18N2O4S/c1-7-3-4-10(12)11(8(7)2)18(16,17)13-9(5-14)6-15/h3-4,9,13-15H,5-6,12H2,1-2H3
InChIKeyKEJQNKYRHAMCAL-UHFFFAOYSA-N
MW274.34 g/mol
LogP-0.48
Rot. Bonds5

About 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide

6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide (PubChem CID 65309956) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide
PubChem CID65309956
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide
SMILESCc1ccc(N)c(S(=O)(=O)NC(CO)CO)c1C
InChIInChI=1S/C11H18N2O4S/c1-7-3-4-10(12)11(8(7)2)18(16,17)13-9(5-14)6-15/h3-4,9,13-15H,5-6,12H2,1-2H3
InChIKeyKEJQNKYRHAMCAL-UHFFFAOYSA-N
XLogP-0.48
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 ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(1,3-dihydroxypropan-2-yl)-2,5,6-trimethylbenzenesulfonamide
CID 106505014
6-amino-N-(2,3-dihydroxypropyl)-2,3-dimethylbenzenesulfonamide
CID 66177998
6-amino-2,3-dimethyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43258845
6-amino-N-[(2S)-2-hydroxypropyl]-2,3-dimethylbenzenesulfonamide
CID 93081246
3-amino-N-[(2S)-1-hydroxypropan-2-yl]-2,6-dimethylbenzenesulfonamide
CID 93081295
6-amino-2,3-dimethyl-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 107864030
6-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2,3-dimethylbenzenesulfonamide
CID 61476354
2-[(6-amino-2,3-dimethylphenyl)sulfonylamino]-N-ethyl-N-methylpropanamide
CID 103106560
6-amino-2,3-dimethyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106180563
2-amino-6-chloro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 107213648
6-amino-N-[(1S,2S)-2-hydroxycyclohexyl]-2,3-dimethylbenzenesulfonamide
CID 107213458
3-amino-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 43256917

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide?
The IUPAC name of 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide (CID 65309956) is 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide.
What is the SMILES notation for 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide?
The canonical SMILES for 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide is Cc1ccc(N)c(S(=O)(=O)NC(CO)CO)c1C.
What is the InChIKey of 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide?
The InChIKey is KEJQNKYRHAMCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-7-3-4-10(12)11(8(7)2)18(16,17)13-9(5-14)6-15/h3-4,9,13-15H,5-6,12H2,1-2H3.
What are the key properties of 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide?
6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide has a molecular weight of 274.34 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(1,3-dihydroxypropan-2-yl)-2,3-dimethylbenzenesulfonamide is sourced from PubChem (CID 65309956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).