2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

C24H33N3O4S — CID 110828342

IUPAC2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)CNCC(c3ccco3)N3CCCC3)cc2)CC1
InChIInChI=1S/C24H33N3O4S/c1-19-10-14-27(15-11-19)32(29,30)21-8-6-20(7-9-21)23(28)18-25-17-22(24-5-4-16-31-24)26-12-2-3-13-26/h4-9,16,19,22,25H,2-3,10-15,17-18H2,1H3
InChIKeyGLPDXLPRNPHSCK-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.31
Rot. Bonds9

About 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone

2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (PubChem CID 110828342) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.

Molecular Properties

Compound Name2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
PubChem CID110828342
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)CNCC(c3ccco3)N3CCCC3)cc2)CC1
InChIInChI=1S/C24H33N3O4S/c1-19-10-14-27(15-11-19)32(29,30)21-8-6-20(7-9-21)23(28)18-25-17-22(24-5-4-16-31-24)26-12-2-3-13-26/h4-9,16,19,22,25H,2-3,10-15,17-18H2,1H3
InChIKeyGLPDXLPRNPHSCK-UHFFFAOYSA-N
XLogP3.31
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828098
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-[(2-morpholin-4-yl-2-phenylethyl)amino]ethanone
CID 110828347
1-[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]ethanone
CID 110829885
2-[[2-(2,5-dimethoxyphenyl)-2-piperidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828380
2-[[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-1-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110829317
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828089
N-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 8501899
2-[(2-morpholin-4-yl-2-phenylethyl)amino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828071
2-[4-(4-methylpiperidin-1-yl)sulfonylanilino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110827989
2-[[2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]-1-(4-methylphenyl)ethanone
CID 110825984
2-[[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]amino]-1-(4-morpholin-4-ylsulfonylphenyl)ethanone
CID 110828503
2-[4-(azepan-1-ylsulfonyl)anilino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110828288

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The IUPAC name of 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone (CID 110828342) is 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone.
What is the SMILES notation for 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The canonical SMILES for 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is CC1CCN(S(=O)(=O)c2ccc(C(=O)CNCC(c3ccco3)N3CCCC3)cc2)CC1.
What is the InChIKey of 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
The InChIKey is GLPDXLPRNPHSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-19-10-14-27(15-11-19)32(29,30)21-8-6-20(7-9-21)23(28)18-25-17-22(24-5-4-16-31-24)26-12-2-3-13-26/h4-9,16,19,22,25H,2-3,10-15,17-18H2,1H3.
What are the key properties of 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone?
2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone has a molecular weight of 459.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]amino]-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone is sourced from PubChem (CID 110828342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).