N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride

C20H26ClN3O3S — CID 119484827

IUPACN-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-14-7-8-15(2)19(11-14)27(25,26)22-18-6-4-3-5-17(18)20(24)23-10-9-16(12-21)13-23;/h3-8,11,16,22H,9-10,12-13,21H2,1-2H3;1H
InChIKeyDHSGVVKRILFKNF-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.95
Rot. Bonds5

About N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride

N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride (PubChem CID 119484827) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
PubChem CID119484827
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC NameN-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(CN)C2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-14-7-8-15(2)19(11-14)27(25,26)22-18-6-4-3-5-17(18)20(24)23-10-9-16(12-21)13-23;/h3-8,11,16,22H,9-10,12-13,21H2,1-2H3;1H
InChIKeyDHSGVVKRILFKNF-UHFFFAOYSA-N
XLogP2.95
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-4-methoxybenzenesulfonamide;hydrochloride
CID 119484526
2,5-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 24663235
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
N-[2-[4-(aminomethyl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119422947
N-[2-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 2336116
N-[2-(4-aminopiperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 119375343
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
2,4-dimethyl-N-[2-(morpholine-4-carbonyl)phenyl]benzenesulfonamide
CID 31813143
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119411385
N-[2-(3-aminopiperidine-1-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide;hydrochloride
CID 119379589
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide;hydrochloride
CID 119485855

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride (CID 119484827) is N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride is Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCC(CN)C2)c1.Cl.
What is the InChIKey of N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride?
The InChIKey is DHSGVVKRILFKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c1-14-7-8-15(2)19(11-14)27(25,26)22-18-6-4-3-5-17(18)20(24)23-10-9-16(12-21)13-23;/h3-8,11,16,22H,9-10,12-13,21H2,1-2H3;1H.
What are the key properties of N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride?
N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]-2,5-dimethylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119484827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).