N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide

C17H27N3O3S — CID 119539094

IUPACN-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCNCC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)C1
InChIInChI=1S/C17H27N3O3S/c1-17(2,3)19-24(22,23)15-7-5-14(6-8-15)16(21)20-10-9-13(12-20)11-18-4/h5-8,13,18-19H,9-12H2,1-4H3
InChIKeyZSHDPQDMHCBMOZ-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.44
Rot. Bonds5

About N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide

N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 119539094) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID119539094
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCNCC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)C1
InChIInChI=1S/C17H27N3O3S/c1-17(2,3)19-24(22,23)15-7-5-14(6-8-15)16(21)20-10-9-13(12-20)11-18-4/h5-8,13,18-19H,9-12H2,1-4H3
InChIKeyZSHDPQDMHCBMOZ-UHFFFAOYSA-N
XLogP1.44
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 63263866
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119541678
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 119540763
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 119541041
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542229
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236
N-tert-butyl-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 18105340
(4-fluorophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 63264042
(4-iodophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168665
1-[4-(tert-butylsulfamoyl)benzoyl]piperidine-3-carboxylic acid
CID 119113729
N-tert-butyl-4-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 120997534
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone;hydrochloride
CID 119538348

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide (CID 119539094) is N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide is CNCC1CCN(C(=O)c2ccc(S(=O)(=O)NC(C)(C)C)cc2)C1.
What is the InChIKey of N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is ZSHDPQDMHCBMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-17(2,3)19-24(22,23)15-7-5-14(6-8-15)16(21)20-10-9-13(12-20)11-18-4/h5-8,13,18-19H,9-12H2,1-4H3.
What are the key properties of N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide?
N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide has a molecular weight of 353.49 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 119539094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).