5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide

C13H19FN2O4S — CID 106099373

IUPAC5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NCC2(O)CCOC2C)cc1N
InChIInChI=1S/C13H19FN2O4S/c1-8-5-10(14)12(6-11(8)15)21(18,19)16-7-13(17)3-4-20-9(13)2/h5-6,9,16-17H,3-4,7,15H2,1-2H3
InChIKeyGVEDQVMAJQLNMS-UHFFFAOYSA-N
MW318.37 g/mol
LogP0.53
Rot. Bonds4

About 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide

5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide (PubChem CID 106099373) has the molecular formula C13H19FN2O4S and a molecular weight of 318.37 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
PubChem CID106099373
Molecular FormulaC13H19FN2O4S
Molecular Weight318.37 g/mol
Exact Mass318.10
IUPAC Name5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NCC2(O)CCOC2C)cc1N
InChIInChI=1S/C13H19FN2O4S/c1-8-5-10(14)12(6-11(8)15)21(18,19)16-7-13(17)3-4-20-9(13)2/h5-6,9,16-17H,3-4,7,15H2,1-2H3
InChIKeyGVEDQVMAJQLNMS-UHFFFAOYSA-N
XLogP0.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.53
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

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
5-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 106099334
4-chloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 107271501
2,4,6-trifluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271538
4-amino-3-bromo-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099374
2-chloro-5-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271388
3-amino-2,4-dichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 106099337
4-amino-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271459
2-cyano-3-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]benzenesulfonamide
CID 107271547
3-[(2-amino-4,5-difluoroanilino)methyl]-2-methyloxolan-3-ol
CID 112751875
3-[(2-amino-4-bromo-5-fluoroanilino)methyl]-2-methyloxolan-3-ol
CID 106099664

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide (CID 106099373) is 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide is Cc1cc(F)c(S(=O)(=O)NCC2(O)CCOC2C)cc1N.
What is the InChIKey of 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is GVEDQVMAJQLNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4S/c1-8-5-10(14)12(6-11(8)15)21(18,19)16-7-13(17)3-4-20-9(13)2/h5-6,9,16-17H,3-4,7,15H2,1-2H3.
What are the key properties of 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide?
5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 318.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 106099373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).