3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide

C14H22FN3O2S — CID 63322314

IUPAC3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2cc(N)cc(F)c2)C1
InChIInChI=1S/C14H22FN3O2S/c1-10(2)18-4-3-11(9-18)8-17-21(19,20)14-6-12(15)5-13(16)7-14/h5-7,10-11,17H,3-4,8-9,16H2,1-2H3
InChIKeyGVSNBTVIHNMDAX-UHFFFAOYSA-N
MW315.41 g/mol
LogP1.42
Rot. Bonds5

About 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide

3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide (PubChem CID 63322314) has the molecular formula C14H22FN3O2S and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
PubChem CID63322314
Molecular FormulaC14H22FN3O2S
Molecular Weight315.41 g/mol
Exact Mass315.14
IUPAC Name3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
SMILESCC(C)N1CCC(CNS(=O)(=O)c2cc(N)cc(F)c2)C1
InChIInChI=1S/C14H22FN3O2S/c1-10(2)18-4-3-11(9-18)8-17-21(19,20)14-6-12(15)5-13(16)7-14/h5-7,10-11,17H,3-4,8-9,16H2,1-2H3
InChIKeyGVSNBTVIHNMDAX-UHFFFAOYSA-N
XLogP1.42
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 51.42
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

3-bromo-4-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 106611017
6-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 61215514
5-chloro-6-oxo-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-pyridine-3-sulfonamide
CID 64607317
3-amino-5-fluoro-N-[(3-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106119347
3-amino-N-[(4-ethylmorpholin-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 114399151
5-bromo-2-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207007
2-(methylamino)-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62158541
4-bromo-2-chloro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 61207385
3-amino-5-fluoro-N-(4-hydroxy-2-methylbutyl)benzenesulfonamide
CID 66092430
3-amino-4-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 54927593
5-amino-2,3-difluoro-N-[(1-methylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 65020700
3-hydrazinyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyridine-2-sulfonamide
CID 103301342

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide (CID 63322314) is 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide is CC(C)N1CCC(CNS(=O)(=O)c2cc(N)cc(F)c2)C1.
What is the InChIKey of 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
The InChIKey is GVSNBTVIHNMDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O2S/c1-10(2)18-4-3-11(9-18)8-17-21(19,20)14-6-12(15)5-13(16)7-14/h5-7,10-11,17H,3-4,8-9,16H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide?
3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide has a molecular weight of 315.41 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63322314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).