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

C22H19ClN2O5S — CID 162773063

IUPAC(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C22H19ClN2O5S/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/h1-5,8-11,22,26H,6-7,12-13H2
InChIKeyNUVSWLHAVWUMIB-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.29
Rot. Bonds4

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

(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (PubChem CID 162773063) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 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]methanol.

Molecular Properties

Compound Name(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
PubChem CID162773063
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(Cl)c3)cc2C1
InChIInChI=1S/C22H19ClN2O5S/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/h1-5,8-11,22,26H,6-7,12-13H2
InChIKeyNUVSWLHAVWUMIB-UHFFFAOYSA-N
XLogP3.29
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3,5-dichlorophenyl)-1'-[4-(trifluoromethoxy)phenyl]sulfonylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]
CID 57402300
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(3-piperazin-1-ylphenyl)methanol
CID 146446322
2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-2-phenylethanamine
CID 146446145
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanamine
CID 153629191
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-1-phenylmethanamine
CID 153629234
[2-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-phenylmethanol
CID 154963854
3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-N-methyl-3-phenylpropan-1-amine
CID 162773034
(3-Chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanone
CID 146446338
[1-(Benzenesulfonyl)-6-chloropyrrolo[3,2-c]pyridin-2-yl]-(2-fluoro-3-propan-2-yloxyphenyl)methanol
CID 178849254
2-((2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)sulfonyl)-1-(4-methoxyphenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 16830388
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
CID 18580446
[5-Chloro-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)indol-2-yl]methanol
CID 70662910

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]methanol?
The IUPAC name of (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol (CID 162773063) is (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol.
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]methanol?
The canonical SMILES for (3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol is O=S(=O)(c1ccc2c(c1)OCCO2)N1Cc2cnc(C(O)c3cccc(Cl)c3)cc2C1.
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]methanol?
The InChIKey is NUVSWLHAVWUMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/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/h1-5,8-11,22,26H,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]methanol?
(3-chlorophenyl)-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]methanol has a molecular weight of 458.92 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 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]methanol is sourced from PubChem (CID 162773063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).