5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride

C19H23ClFN3O3S — CID 119633999

IUPAC5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC2CN)cc1S(=O)(=O)Nc1ccc(F)cc1.Cl
InChIInChI=1S/C19H22FN3O3S.ClH/c1-13-4-5-14(19(24)23-10-2-3-17(23)12-21)11-18(13)27(25,26)22-16-8-6-15(20)7-9-16;/h4-9,11,17,22H,2-3,10,12,21H2,1H3;1H
InChIKeyDUKQKZQHOQKVFG-UHFFFAOYSA-N
MW427.93 g/mol
LogP2.92
Rot. Bonds5

About 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride

5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride (PubChem CID 119633999) has the molecular formula C19H23ClFN3O3S and a molecular weight of 427.93 g/mol. Its IUPAC name is 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride
PubChem CID119633999
Molecular FormulaC19H23ClFN3O3S
Molecular Weight427.93 g/mol
Exact Mass427.11
IUPAC Name5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC2CN)cc1S(=O)(=O)Nc1ccc(F)cc1.Cl
InChIInChI=1S/C19H22FN3O3S.ClH/c1-13-4-5-14(19(24)23-10-2-3-17(23)12-21)11-18(13)27(25,26)22-16-8-6-15(20)7-9-16;/h4-9,11,17,22H,2-3,10,12,21H2,1H3;1H
InChIKeyDUKQKZQHOQKVFG-UHFFFAOYSA-N
XLogP2.92
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 119632759
5-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopentyl-2-methylbenzenesulfonamide;hydrochloride
CID 119467938
5-(4-aminopiperidine-1-carbonyl)-N-(4-fluorophenyl)-2-methylbenzenesulfonamide
CID 119376231
5-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 119467939
N-[5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-methylphenyl]methanesulfonamide
CID 119632504
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
CID 119631367
[2-(aminomethyl)pyrrolidin-1-yl]-[3-fluoro-4-(4-fluoro-2-methylphenyl)phenyl]methanone;hydrochloride
CID 119632720
[2-(aminomethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 55210990
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-2-methoxy-N-propan-2-ylbenzenesulfonamide
CID 119631942
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119633746
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168

Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride (CID 119633999) is 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride is Cc1ccc(C(=O)N2CCCC2CN)cc1S(=O)(=O)Nc1ccc(F)cc1.Cl.
What is the InChIKey of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride?
The InChIKey is DUKQKZQHOQKVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S.ClH/c1-13-4-5-14(19(24)23-10-2-3-17(23)12-21)11-18(13)27(25,26)22-16-8-6-15(20)7-9-16;/h4-9,11,17,22H,2-3,10,12,21H2,1H3;1H.
What are the key properties of 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride?
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride has a molecular weight of 427.93 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-fluorophenyl)-2-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119633999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).