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

C21H17N3O3S — CID 175996083

IUPAC4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(-c4ccc(C#N)cc4)cncc32)cc1
InChIInChI=1S/C21H17N3O3S/c1-27-17-6-8-18(9-7-17)28(25,26)24-11-10-19-20(13-23-14-21(19)24)16-4-2-15(12-22)3-5-16/h2-9,13-14H,10-11H2,1H3
InChIKeyZVPZCAPUWLFHIS-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.38
Rot. Bonds4

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

4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 175996083) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID175996083
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESCOc1ccc(S(=O)(=O)N2CCc3c(-c4ccc(C#N)cc4)cncc32)cc1
InChIInChI=1S/C21H17N3O3S/c1-27-17-6-8-18(9-7-17)28(25,26)24-11-10-19-20(13-23-14-21(19)24)16-4-2-15(12-22)3-5-16/h2-9,13-14H,10-11H2,1H3
InChIKeyZVPZCAPUWLFHIS-UHFFFAOYSA-N
XLogP3.38
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.38
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-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 175996107
4-[[4-(5-chloro-1-benzofuran-2-yl)-2,3-dihydropyrrolo[2,3-c]pyridin-1-yl]sulfonyl]benzonitrile
CID 175996118
4-[4-(4-methylphenyl)sulfonyl-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996016
4-[4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]benzonitrile
CID 52934704
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
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
4-[1-(4-methoxyphenyl)sulfonylindol-7-yl]benzonitrile
CID 66758031
4-cyano-N-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]benzamide
CID 24993216
4-[6-(4-methoxyphenyl)-1-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]benzonitrile
CID 11695822
7-methoxy-1-(4-methoxyphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 110635683

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 175996083) is 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is COc1ccc(S(=O)(=O)N2CCc3c(-c4ccc(C#N)cc4)cncc32)cc1.
What is the InChIKey of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is ZVPZCAPUWLFHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-27-17-6-8-18(9-7-17)28(25,26)24-11-10-19-20(13-23-14-21(19)24)16-4-2-15(12-22)3-5-16/h2-9,13-14H,10-11H2,1H3.
What are the key properties of 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 391.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 175996083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).