5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide

C13H20N2O4S — CID 106099334

IUPAC5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NCC1(O)CCOC1C
InChIInChI=1S/C13H20N2O4S/c1-9-3-4-11(14)7-12(9)20(17,18)15-8-13(16)5-6-19-10(13)2/h3-4,7,10,15-16H,5-6,8,14H2,1-2H3
InChIKeyWQIULCYNYROGLB-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.40
Rot. Bonds4

About 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide

5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide (PubChem CID 106099334) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
PubChem CID106099334
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(N)cc1S(=O)(=O)NCC1(O)CCOC1C
InChIInChI=1S/C13H20N2O4S/c1-9-3-4-11(14)7-12(9)20(17,18)15-8-13(16)5-6-19-10(13)2/h3-4,7,10,15-16H,5-6,8,14H2,1-2H3
InChIKeyWQIULCYNYROGLB-UHFFFAOYSA-N
XLogP0.40
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271459
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
CID 106099373
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 107271501
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099374
5-amino-2-bromo-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099376
5-amino-2-chloro-4-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099356
2-chloro-5-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271388
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-5-methylthiophene-2-sulfonamide
CID 107271510
2-chloro-N-[[(2R,3S)-3-hydroxy-2-methyloxolan-3-yl]methyl]-5-propan-2-ylbenzenesulfonamide
CID 124850098
2-chloro-5-cyano-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271407
3-hydroxy-2-methyl-3-[(sulfamoylamino)methyl]oxolane
CID 107268641

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide (CID 106099334) is 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide is Cc1ccc(N)cc1S(=O)(=O)NCC1(O)CCOC1C.
What is the InChIKey of 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
The InChIKey is WQIULCYNYROGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-3-4-11(14)7-12(9)20(17,18)15-8-13(16)5-6-19-10(13)2/h3-4,7,10,15-16H,5-6,8,14H2,1-2H3.
What are the key properties of 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide?
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide has a molecular weight of 300.38 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106099334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).