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

C18H21ClFN3O3S — CID 119484922

IUPAC3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C1
InChIInChI=1S/C18H20FN3O3S.ClH/c19-16-6-1-2-7-17(16)21-26(24,25)15-5-3-4-14(10-15)18(23)22-9-8-13(11-20)12-22;/h1-7,10,13,21H,8-9,11-12,20H2;1H
InChIKeyKNRXAHSURNLPCP-UHFFFAOYSA-N
MW413.90 g/mol
LogP2.47
Rot. Bonds5

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

3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride (PubChem CID 119484922) has the molecular formula C18H21ClFN3O3S and a molecular weight of 413.90 g/mol. Its IUPAC name is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
PubChem CID119484922
Molecular FormulaC18H21ClFN3O3S
Molecular Weight413.90 g/mol
Exact Mass413.10
IUPAC Name3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C1
InChIInChI=1S/C18H20FN3O3S.ClH/c19-16-6-1-2-7-17(16)21-26(24,25)15-5-3-4-14(10-15)18(23)22-9-8-13(11-20)12-22;/h1-7,10,13,21H,8-9,11-12,20H2;1H
InChIKeyKNRXAHSURNLPCP-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

4-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride
CID 119486880
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855
N-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-3,4-difluorobenzenesulfonamide
CID 119485876
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(1-phenylethyl)benzenesulfonamide
CID 119485029
N-(2-fluorophenyl)-3-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24660896
3-[4-(aminomethyl)piperidine-1-carbonyl]-N-cyclopropylbenzenesulfonamide
CID 119423037
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 119486439
3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-N-(2,3-difluorophenyl)benzenesulfonamide
CID 46851140
[3-(aminomethyl)pyrrolidin-1-yl]-[3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]methanone
CID 74246694
N-[2-(aminomethyl)cyclopentyl]-3-[(2-fluorophenyl)sulfamoyl]benzamide
CID 119602518
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119412500

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride (CID 119484922) is 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride is Cl.NCC1CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)C1.
What is the InChIKey of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
The InChIKey is KNRXAHSURNLPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S.ClH/c19-16-6-1-2-7-17(16)21-26(24,25)15-5-3-4-14(10-15)18(23)22-9-8-13(11-20)12-22;/h1-7,10,13,21H,8-9,11-12,20H2;1H.
What are the key properties of 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride?
3-[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 3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119484922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).