4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride

C18H21ClFN3O3S — CID 119486880

IUPAC4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C1
InChIInChI=1S/C18H20FN3O3S.ClH/c19-16-3-1-2-4-17(16)21-26(24,25)15-7-5-14(6-8-15)18(23)22-10-9-13(11-20)12-22;/h1-8,13,21H,9-12,20H2;1H
InChIKeyPWXQXEXCLJEZBG-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.47
Rot. Bonds5

About 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride

4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride (PubChem CID 119486880) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
PubChem CID119486880
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C1
InChIInChI=1S/C18H20FN3O3S.ClH/c19-16-3-1-2-4-17(16)21-26(24,25)15-7-5-14(6-8-15)18(23)22-10-9-13(11-20)12-22;/h1-8,13,21H,9-12,20H2;1H
InChIKeyPWXQXEXCLJEZBG-UHFFFAOYSA-N
XLogP2.47
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.90
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119484922
N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 119484526
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 119485876
4-(3-aminopiperidine-1-carbonyl)-N-(2-chlorophenyl)benzenesulfonamide
CID 119378363
4-(1,4-diazepane-1-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 119418280
4-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide;hydrochloride
CID 119381064
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
4-(4-aminopiperidine-1-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 119376026
4-[(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 97317013
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N-(2-fluorophenyl)benzenesulfonamide
CID 42470440
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride (CID 119486880) is 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride is Cl.NCC1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The InChIKey is PWXQXEXCLJEZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.ClH/c19-16-3-1-2-4-17(16)21-26(24,25)15-7-5-14(6-8-15)18(23)22-10-9-13(11-20)12-22;/h1-8,13,21H,9-12,20H2;1H.
What are the key properties of 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride has a molecular weight of 413.90 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).