2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide

C21H28N2O4S — CID 138994759

IUPAC2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(C(CNC(=O)c2cc(S(C)(=O)=O)cc(C)c2C)N2CCCC2)o1
InChIInChI=1S/C21H28N2O4S/c1-14-11-17(28(4,25)26)12-18(16(14)3)21(24)22-13-19(23-9-5-6-10-23)20-8-7-15(2)27-20/h7-8,11-12,19H,5-6,9-10,13H2,1-4H3,(H,22,24)
InChIKeyQFEJKIDYRDQPBX-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.18
Rot. Bonds6

About 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide

2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide (PubChem CID 138994759) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide
PubChem CID138994759
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide
SMILESCc1ccc(C(CNC(=O)c2cc(S(C)(=O)=O)cc(C)c2C)N2CCCC2)o1
InChIInChI=1S/C21H28N2O4S/c1-14-11-17(28(4,25)26)12-18(16(14)3)21(24)22-13-19(23-9-5-6-10-23)20-8-7-15(2)27-20/h7-8,11-12,19H,5-6,9-10,13H2,1-4H3,(H,22,24)
InChIKeyQFEJKIDYRDQPBX-UHFFFAOYSA-N
XLogP3.18
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 120646001
N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 26835109
N-[(2R)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 26834521
N-[(2S)-2-(5-methylfuran-2-yl)-2-piperidin-1-ylethyl]benzamide
CID 26834523
4-bromo-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26834649
3,6-dimethyl-N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide
CID 26835117
4-fluoro-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052595
4-methoxy-N-[(2S)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 26834639
4-tert-butyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052592
2-(4-aminophenyl)-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]acetamide
CID 119873717
3,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052708
4-methoxy-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]benzamide;hydrochloride
CID 146052593

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide?
The IUPAC name of 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide (CID 138994759) is 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide.
What is the SMILES notation for 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide?
The canonical SMILES for 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide is Cc1ccc(C(CNC(=O)c2cc(S(C)(=O)=O)cc(C)c2C)N2CCCC2)o1.
What is the InChIKey of 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide?
The InChIKey is QFEJKIDYRDQPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-14-11-17(28(4,25)26)12-18(16(14)3)21(24)22-13-19(23-9-5-6-10-23)20-8-7-15(2)27-20/h7-8,11-12,19H,5-6,9-10,13H2,1-4H3,(H,22,24).
What are the key properties of 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide?
2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide has a molecular weight of 404.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-5-methylsulfonylbenzamide is sourced from PubChem (CID 138994759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).