3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide

C13H18F2N2O3S — CID 107343328

IUPAC3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C13H18F2N2O3S/c1-2-17(7-9-5-6-20-8-9)21(18,19)11-4-3-10(14)13(16)12(11)15/h3-4,9H,2,5-8,16H2,1H3
InChIKeyOXNFINMWSHUJGI-UHFFFAOYSA-N
MW320.36 g/mol
LogP1.59
Rot. Bonds5

About 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide

3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 107343328) has the molecular formula C13H18F2N2O3S and a molecular weight of 320.36 g/mol. Its IUPAC name is 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID107343328
Molecular FormulaC13H18F2N2O3S
Molecular Weight320.36 g/mol
Exact Mass320.10
IUPAC Name3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCCN(CC1CCOC1)S(=O)(=O)c1ccc(F)c(N)c1F
InChIInChI=1S/C13H18F2N2O3S/c1-2-17(7-9-5-6-20-8-9)21(18,19)11-4-3-10(14)13(16)12(11)15/h3-4,9H,2,5-8,16H2,1H3
InChIKeyOXNFINMWSHUJGI-UHFFFAOYSA-N
XLogP1.59
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61140278
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
N-ethyl-N-[[(3R)-oxolan-3-yl]methyl]naphthalene-1-sulfonamide
CID 95974974
2,5-dibromo-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 47350790
3-amino-N-(cyclopentylmethyl)-2,4-difluoro-N-methylbenzenesulfonamide
CID 107343551
3,4-difluoro-N-(oxolan-3-ylmethyl)-N-propylbenzenesulfonamide
CID 91905715
5-amino-N-ethyl-3-methyl-N-(oxolan-3-ylmethyl)imidazole-4-sulfonamide
CID 63980414
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
3-acetyl-N-ethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61253542
3-amino-2,4-difluoro-N-(oxolan-3-yl)benzenesulfonamide
CID 107343713
2-amino-N-(cyclopropylmethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 63955321
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 107343328) is 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide is CCN(CC1CCOC1)S(=O)(=O)c1ccc(F)c(N)c1F.
What is the InChIKey of 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is OXNFINMWSHUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3S/c1-2-17(7-9-5-6-20-8-9)21(18,19)11-4-3-10(14)13(16)12(11)15/h3-4,9H,2,5-8,16H2,1H3.
What are the key properties of 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide?
3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 320.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-ethyl-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 107343328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).