N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride

C20H26ClN3O3S — CID 119650431

IUPACN-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-21-15-18-10-6-12-23(18)20(24)17-9-5-11-19(13-17)27(25,26)22-14-16-7-3-2-4-8-16;/h2-5,7-9,11,13,18,21-22H,6,10,12,14-15H2,1H3;1H
InChIKeyBYXRSEOKWWNIFA-UHFFFAOYSA-N
MW423.97 g/mol
LogP2.41
Rot. Bonds7

About N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride

N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride (PubChem CID 119650431) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
PubChem CID119650431
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC NameN-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.Cl
InChIInChI=1S/C20H25N3O3S.ClH/c1-21-15-18-10-6-12-23(18)20(24)17-9-5-11-19(13-17)27(25,26)22-14-16-7-3-2-4-8-16;/h2-5,7-9,11,13,18,21-22H,6,10,12,14-15H2,1H3;1H
InChIKeyBYXRSEOKWWNIFA-UHFFFAOYSA-N
XLogP2.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-benzylbenzenesulfonamide
CID 119632832
[3-(benzenesulfonylmethyl)phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119652101
(2S)-1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365208
3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(3-methylphenyl)benzenesulfonamide
CID 119649020
3-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55924570
3-(2-ethylpiperidine-1-carbonyl)-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 109064909
N-benzyl-3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 55497289
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 119650920
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
N-benzyl-3-(4-methyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 78785231
1-[3-(benzylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353982
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 81484757

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride?
The IUPAC name of N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride (CID 119650431) is N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride is CNCC1CCCN1C(=O)c1cccc(S(=O)(=O)NCc2ccccc2)c1.Cl.
What is the InChIKey of N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride?
The InChIKey is BYXRSEOKWWNIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.ClH/c1-21-15-18-10-6-12-23(18)20(24)17-9-5-11-19(13-17)27(25,26)22-14-16-7-3-2-4-8-16;/h2-5,7-9,11,13,18,21-22H,6,10,12,14-15H2,1H3;1H.
What are the key properties of N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride?
N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride has a molecular weight of 423.97 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119650431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).