5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide

C13H19F2N3O2S — CID 43100295

IUPAC5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C13H19F2N3O2S/c1-2-18-5-3-4-9(18)8-17-21(19,20)13-7-12(16)10(14)6-11(13)15/h6-7,9,17H,2-5,8,16H2,1H3
InChIKeyOIPTXNXHLKQUIR-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.31
Rot. Bonds5

About 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide

5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide (PubChem CID 43100295) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide
PubChem CID43100295
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide
SMILESCCN1CCCC1CNS(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C13H19F2N3O2S/c1-2-18-5-3-4-9(18)8-17-21(19,20)13-7-12(16)10(14)6-11(13)15/h6-7,9,17H,2-5,8,16H2,1H3
InChIKeyOIPTXNXHLKQUIR-UHFFFAOYSA-N
XLogP1.31
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide (CID 43100295) is 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide is CCN1CCCC1CNS(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is OIPTXNXHLKQUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-2-18-5-3-4-9(18)8-17-21(19,20)13-7-12(16)10(14)6-11(13)15/h6-7,9,17H,2-5,8,16H2,1H3.
What are the key properties of 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide?
5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 319.38 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 43100295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).