3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

C18H23N3O3S2 — CID 119538468

IUPAC3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCNCC1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1
InChIInChI=1S/C18H23N3O3S2/c1-19-11-14-7-8-21(13-14)18(22)15-4-2-6-17(10-15)26(23,24)20-12-16-5-3-9-25-16/h2-6,9-10,14,19-20H,7-8,11-13H2,1H3
InChIKeyMBGJINAFVLCXQI-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.91
Rot. Bonds7

About 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide

3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (PubChem CID 119538468) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
PubChem CID119538468
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
SMILESCNCC1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1
InChIInChI=1S/C18H23N3O3S2/c1-19-11-14-7-8-21(13-14)18(22)15-4-2-6-17(10-15)26(23,24)20-12-16-5-3-9-25-16/h2-6,9-10,14,19-20H,7-8,11-13H2,1H3
InChIKeyMBGJINAFVLCXQI-UHFFFAOYSA-N
XLogP1.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(thiophen-2-ylmethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354635
3-(4-ethoxypiperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60551524
N-[3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]thiophene-2-sulfonamide;hydrochloride
CID 119540689
3-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 38491610
3-[3-(aminomethyl)pyrrolidine-1-carbonyl]-N-(cyclopropylmethyl)benzenesulfonamide
CID 119486514
3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60525989
3-[4-(2-methyl-1H-indol-3-yl)piperidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60552358
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 119542652
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide;hydrochloride
CID 119542651
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone;hydrochloride
CID 119541022
N-cyclopentyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119394896

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide (CID 119538468) is 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is CNCC1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)C1.
What is the InChIKey of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
The InChIKey is MBGJINAFVLCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-19-11-14-7-8-21(13-14)18(22)15-4-2-6-17(10-15)26(23,24)20-12-16-5-3-9-25-16/h2-6,9-10,14,19-20H,7-8,11-13H2,1H3.
What are the key properties of 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide?
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide has a molecular weight of 393.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 119538468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).