4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide

C16H25N3O3S — CID 119631538

IUPAC4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC2CN)cc1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)18-23(21,22)14-8-6-12(7-9-14)15(20)19-10-4-5-13(19)11-17/h6-9,13,18H,4-5,10-11,17H2,1-3H3
InChIKeyXUFZVMUFMKVHHR-UHFFFAOYSA-N
MW339.46 g/mol
LogP1.33
Rot. Bonds4

About 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide

4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide (PubChem CID 119631538) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
PubChem CID119631538
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC2CN)cc1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)18-23(21,22)14-8-6-12(7-9-14)15(20)19-10-4-5-13(19)11-17/h6-9,13,18H,4-5,10-11,17H2,1-3H3
InChIKeyXUFZVMUFMKVHHR-UHFFFAOYSA-N
XLogP1.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[4-(tert-butylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119364995
4-[2-(aminomethyl)piperidine-1-carbonyl]-N-(2-methylpropyl)benzenesulfonamide
CID 119468208
N-[4-[2-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 119633913
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-(4-chlorophenyl)benzenesulfonamide;hydrochloride
CID 119631367
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
[2-(aminomethyl)piperidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone;hydrochloride
CID 119468234
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N,N-dipropylbenzenesulfonamide;hydrochloride
CID 119631027
4-(2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-c]azepine-1-carbonyl)-N-tert-butylbenzenesulfonamide
CID 154762149
N-tert-butyl-4-(2-thiophen-2-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 51165544
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methanone;hydrochloride
CID 119631125

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide (CID 119631538) is 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(C(=O)N2CCCC2CN)cc1.
What is the InChIKey of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is XUFZVMUFMKVHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)18-23(21,22)14-8-6-12(7-9-14)15(20)19-10-4-5-13(19)11-17/h6-9,13,18H,4-5,10-11,17H2,1-3H3.
What are the key properties of 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide?
4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 339.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 119631538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).