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

C21H14N4O2S — CID 175996140

IUPAC4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H14N4O2S/c22-11-15-1-5-17(6-2-15)20-13-24-14-21-19(20)9-10-25(21)28(26,27)18-7-3-16(12-23)4-8-18/h1-8,13-14H,9-10H2
InChIKeyMNTBZUDBGCUNDZ-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.24
Rot. Bonds3

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

4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 175996140) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID175996140
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3S(=O)(=O)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H14N4O2S/c22-11-15-1-5-17(6-2-15)20-13-24-14-21-19(20)9-10-25(21)28(26,27)18-7-3-16(12-23)4-8-18/h1-8,13-14H,9-10H2
InChIKeyMNTBZUDBGCUNDZ-UHFFFAOYSA-N
XLogP3.24
TPSA97.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-methoxyphenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996083
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-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-[4-[1-(4-cyanophenyl)sulfonylazetidin-3-yl]sulfonyl-2,3-dihydropyrido[4,3-b][1,4]thiazin-8-yl]benzonitrile
CID 175996098
4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996091
4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996054
4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067
4-[1-(3-methylbenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996061

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 175996140) is 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2CCN3S(=O)(=O)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is MNTBZUDBGCUNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c22-11-15-1-5-17(6-2-15)20-13-24-14-21-19(20)9-10-25(21)28(26,27)18-7-3-16(12-23)4-8-18/h1-8,13-14H,9-10H2.
What are the key properties of 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 386.44 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)sulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 175996140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).