(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone

C22H17ClN2O5S — CID 146446338

IUPAC(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
SMILESO=C(c1cccc(Cl)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C22H17ClN2O5S/c23-17-3-1-2-14(8-17)22(26)19-9-15-12-25(13-16(15)11-24-19)31(27,28)18-4-5-20-21(10-18)30-7-6-29-20/h1-5,8-11H,6-7,12-13H2
InChIKeyQWXUHRFUSYQIPO-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.44
Rot. Bonds4

About (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone

(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 146446338) has the molecular formula C22H17ClN2O5S and a molecular weight of 456.91 g/mol. Its IUPAC name is (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
PubChem CID146446338
Molecular FormulaC22H17ClN2O5S
Molecular Weight456.91 g/mol
Exact Mass456.05
IUPAC Name(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
SMILESO=C(c1cccc(Cl)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C22H17ClN2O5S/c23-17-3-1-2-14(8-17)22(26)19-9-15-12-25(13-16(15)11-24-19)31(27,28)18-4-5-20-21(10-18)30-7-6-29-20/h1-5,8-11H,6-7,12-13H2
InChIKeyQWXUHRFUSYQIPO-UHFFFAOYSA-N
XLogP3.44
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone (CID 146446338) is (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone is O=C(c1cccc(Cl)c1)c1cc2c(cn1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is QWXUHRFUSYQIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O5S/c23-17-3-1-2-14(8-17)22(26)19-9-15-12-25(13-16(15)11-24-19)31(27,28)18-4-5-20-21(10-18)30-7-6-29-20/h1-5,8-11H,6-7,12-13H2.
What are the key properties of (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone?
(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 456.91 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 146446338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).