3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide

C19H22FN3O3S — CID 120806019

IUPAC3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCC1(CN)CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C1
InChIInChI=1S/C19H22FN3O3S/c1-19(12-21)9-10-23(13-19)18(24)14-3-2-4-17(11-14)27(25,26)22-16-7-5-15(20)6-8-16/h2-8,11,22H,9-10,12-13,21H2,1H3
InChIKeyBTEQESCHVJSFHZ-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.44
Rot. Bonds5

About 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide

3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 120806019) has the molecular formula C19H22FN3O3S and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID120806019
Molecular FormulaC19H22FN3O3S
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCC1(CN)CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C1
InChIInChI=1S/C19H22FN3O3S/c1-19(12-21)9-10-23(13-19)18(24)14-3-2-4-17(11-14)27(25,26)22-16-7-5-15(20)6-8-16/h2-8,11,22H,9-10,12-13,21H2,1H3
InChIKeyBTEQESCHVJSFHZ-UHFFFAOYSA-N
XLogP2.44
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 120807745
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 107160125
4-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 120804882
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]-3-propan-2-ylurea;hydrochloride
CID 120809182
N-(4-fluorophenyl)-3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55955437
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 120809683
N-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 120804177
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120808264
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 120806019) is 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide is CC1(CN)CCN(C(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)C1.
What is the InChIKey of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is BTEQESCHVJSFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3S/c1-19(12-21)9-10-23(13-19)18(24)14-3-2-4-17(11-14)27(25,26)22-16-7-5-15(20)6-8-16/h2-8,11,22H,9-10,12-13,21H2,1H3.
What are the key properties of 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 391.47 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 120806019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).