N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride

C17H22ClN3O3S2 — CID 119540689

IUPACN-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C1.Cl
InChIInChI=1S/C17H21N3O3S2.ClH/c1-18-11-13-7-8-20(12-13)17(21)14-4-2-5-15(10-14)19-25(22,23)16-6-3-9-24-16;/h2-6,9-10,13,18-19H,7-8,11-12H2,1H3;1H
InChIKeyWXRRJPLDHUVIKA-UHFFFAOYSA-N
MW415.97 g/mol
LogP2.65
Rot. Bonds6

About N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride

N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride (PubChem CID 119540689) has the molecular formula C17H22ClN3O3S2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride
PubChem CID119540689
Molecular FormulaC17H22ClN3O3S2
Molecular Weight415.97 g/mol
Exact Mass415.08
IUPAC NameN-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride
SMILESCNCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C1.Cl
InChIInChI=1S/C17H21N3O3S2.ClH/c1-18-11-13-7-8-20(12-13)17(21)14-4-2-5-15(10-14)19-25(22,23)16-6-3-9-24-16;/h2-6,9-10,13,18-19H,7-8,11-12H2,1H3;1H
InChIKeyWXRRJPLDHUVIKA-UHFFFAOYSA-N
XLogP2.65
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 119538468
N-[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]thiophene-2-sulfonamide;hydrochloride
CID 120814349
N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119541694
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
[3-[(dimethylamino)methyl]phenyl]-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124612772
(2R)-1-[3-(thiophen-2-ylsulfonylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370582
N-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55786880
N-[3-(2,5-dimethylmorpholine-4-carbonyl)phenyl]thiophene-2-sulfonamide
CID 55831038
(5-iodothiophen-3-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539259
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-pyridin-4-ylbenzenesulfonamide
CID 119542236
[3-(methylaminomethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 63264345
N-[3-(methylamino)propyl]-3-(thiophen-2-ylsulfonylamino)benzamide;hydrochloride
CID 119432119

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride (CID 119540689) is N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride is CNCC1CCN(C(=O)c2cccc(NS(=O)(=O)c3cccs3)c2)C1.Cl.
What is the InChIKey of N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride?
The InChIKey is WXRRJPLDHUVIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2.ClH/c1-18-11-13-7-8-20(12-13)17(21)14-4-2-5-15(10-14)19-25(22,23)16-6-3-9-24-16;/h2-6,9-10,13,18-19H,7-8,11-12H2,1H3;1H.
What are the key properties of N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride?
N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride has a molecular weight of 415.97 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 119540689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).