5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

C12H17F2N3O2S — CID 65020700

IUPAC5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2cc(N)cc(F)c2F)C1
InChIInChI=1S/C12H17F2N3O2S/c1-17-3-2-8(7-17)6-16-20(18,19)11-5-9(15)4-10(13)12(11)14/h4-5,8,16H,2-3,6-7,15H2,1H3
InChIKeyNANQHRODYNXULL-UHFFFAOYSA-N
MW305.35 g/mol
LogP0.78
Rot. Bonds4

About 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide

5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 65020700) has the molecular formula C12H17F2N3O2S and a molecular weight of 305.35 g/mol. Its IUPAC name is 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID65020700
Molecular FormulaC12H17F2N3O2S
Molecular Weight305.35 g/mol
Exact Mass305.10
IUPAC Name5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCN1CCC(CNS(=O)(=O)c2cc(N)cc(F)c2F)C1
InChIInChI=1S/C12H17F2N3O2S/c1-17-3-2-8(7-17)6-16-20(18,19)11-5-9(15)4-10(13)12(11)14/h4-5,8,16H,2-3,6-7,15H2,1H3
InChIKeyNANQHRODYNXULL-UHFFFAOYSA-N
XLogP0.78
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 50.78
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-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 65020700) is 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is CN1CCC(CNS(=O)(=O)c2cc(N)cc(F)c2F)C1.
What is the InChIKey of 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is NANQHRODYNXULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2S/c1-17-3-2-8(7-17)6-16-20(18,19)11-5-9(15)4-10(13)12(11)14/h4-5,8,16H,2-3,6-7,15H2,1H3.
What are the key properties of 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide?
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 305.35 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 65020700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).