4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile

C22H14ClN3O3S — CID 175996118

IUPAC4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3c(-c4cc5cc(Cl)ccc5o4)cncc32)cc1
InChIInChI=1S/C22H14ClN3O3S/c23-16-3-6-21-15(9-16)10-22(29-21)19-12-25-13-20-18(19)7-8-26(20)30(27,28)17-4-1-14(11-24)2-5-17/h1-6,9-10,12-13H,7-8H2
InChIKeyWELQPOPRQNPQFK-UHFFFAOYSA-N
MW435.89 g/mol
LogP4.77
Rot. Bonds3

About 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile

4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile (PubChem CID 175996118) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile
PubChem CID175996118
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCc3c(-c4cc5cc(Cl)ccc5o4)cncc32)cc1
InChIInChI=1S/C22H14ClN3O3S/c23-16-3-6-21-15(9-16)10-22(29-21)19-12-25-13-20-18(19)7-8-26(20)30(27,28)17-4-1-14(11-24)2-5-17/h1-6,9-10,12-13H,7-8H2
InChIKeyWELQPOPRQNPQFK-UHFFFAOYSA-N
XLogP4.77
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996140
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494
4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 175996107
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175995954
4-[4-(4-fluorophenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175995856
3-(5-chloro-1-benzofuran-2-yl)pyridine-4-carboxylic acid
CID 114731678
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
CID 139226325
2,4-dichloro-6-(5-chloro-1-benzofuran-2-yl)-1,3,5-triazine
CID 114734218
1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 28707138

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile (CID 175996118) is 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2CCc3c(-c4cc5cc(Cl)ccc5o4)cncc32)cc1.
What is the InChIKey of 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile?
The InChIKey is WELQPOPRQNPQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-16-3-6-21-15(9-16)10-22(29-21)19-12-25-13-20-18(19)7-8-26(20)30(27,28)17-4-1-14(11-24)2-5-17/h1-6,9-10,12-13H,7-8H2.
What are the key properties of 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile?
4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile has a molecular weight of 435.89 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 175996118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).