3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

C13H20F2N2O3S — CID 107343425

IUPAC3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C13H20F2N2O3S/c1-3-9(4-2)17(7-8-18)21(19,20)11-6-5-10(14)13(16)12(11)15/h5-6,9,18H,3-4,7-8,16H2,1-2H3
InChIKeyMGVHERGZNWRGBE-UHFFFAOYSA-N
MW322.38 g/mol
LogP1.72
Rot. Bonds7

About 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide

3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 107343425) has the molecular formula C13H20F2N2O3S and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID107343425
Molecular FormulaC13H20F2N2O3S
Molecular Weight322.38 g/mol
Exact Mass322.12
IUPAC Name3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)N(CCO)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C13H20F2N2O3S/c1-3-9(4-2)17(7-8-18)21(19,20)11-6-5-10(14)13(16)12(11)15/h5-6,9,18H,3-4,7-8,16H2,1-2H3
InChIKeyMGVHERGZNWRGBE-UHFFFAOYSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-(2-hydroxyethyl)-N-pentan-3-yl-5-(trifluoromethyl)benzenesulfonamide
CID 75471853
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634
4-bromo-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 55208489
2-[(3-amino-2,4-difluorophenyl)sulfonyl-methylamino]acetamide
CID 107343162
2-bromo-N-(2-hydroxyethyl)-5-methylsulfonyl-N-pentan-3-ylbenzenesulfonamide
CID 75471854
N-(2-bromoethyl)-2,5-difluoro-N-pentan-3-ylbenzenesulfonamide
CID 80675253
3-chloro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 54999331
3-amino-N-cyclopropyl-2,4-difluoro-N-propylbenzenesulfonamide
CID 107343147
2-[(3-amino-2,4-difluorophenyl)sulfonyl-propylamino]-N-methylacetamide
CID 107343346
3-amino-2,4-difluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 107343168
3-amino-N-butyl-N-cyclopropyl-2,4-difluorobenzenesulfonamide
CID 107343278
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide (CID 107343425) is 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)N(CCO)S(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is MGVHERGZNWRGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3S/c1-3-9(4-2)17(7-8-18)21(19,20)11-6-5-10(14)13(16)12(11)15/h5-6,9,18H,3-4,7-8,16H2,1-2H3.
What are the key properties of 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide?
3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 322.38 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,4-difluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 107343425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).