1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine

C22H28N4O3S — CID 70908117

IUPAC1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(C2CN(S(=O)(=O)c3cccc4c3CCO4)c3cccnc32)CC1
InChIInChI=1S/C22H28N4O3S/c1-24(2)16-8-12-25(13-9-16)19-15-26(18-5-4-11-23-22(18)19)30(27,28)21-7-3-6-20-17(21)10-14-29-20/h3-7,11,16,19H,8-10,12-15H2,1-2H3
InChIKeyACFNAIHKJGEKMN-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.29
Rot. Bonds4

About 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine

1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine (PubChem CID 70908117) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine
PubChem CID70908117
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(C2CN(S(=O)(=O)c3cccc4c3CCO4)c3cccnc32)CC1
InChIInChI=1S/C22H28N4O3S/c1-24(2)16-8-12-25(13-9-16)19-15-26(18-5-4-11-23-22(18)19)30(27,28)21-7-3-6-20-17(21)10-14-29-20/h3-7,11,16,19H,8-10,12-15H2,1-2H3
InChIKeyACFNAIHKJGEKMN-UHFFFAOYSA-N
XLogP2.29
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine (CID 70908117) is 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(C2CN(S(=O)(=O)c3cccc4c3CCO4)c3cccnc32)CC1.
What is the InChIKey of 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is ACFNAIHKJGEKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-24(2)16-8-12-25(13-9-16)19-15-26(18-5-4-11-23-22(18)19)30(27,28)21-7-3-6-20-17(21)10-14-29-20/h3-7,11,16,19H,8-10,12-15H2,1-2H3.
What are the key properties of 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine?
1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 428.56 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dihydro-1-benzofuran-4-ylsulfonyl)-2,3-dihydropyrrolo[3,2-b]pyridin-3-yl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 70908117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).