4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile

C19H22N2O3S — CID 148725450

IUPAC4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile
SMILESCC(=O)c1cc(C(C)CCS(C)(=O)=O)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H22N2O3S/c1-13(9-10-25(4,23)24)19-11-18(15(3)22)14(2)21(19)17-7-5-16(12-20)6-8-17/h5-8,11,13H,9-10H2,1-4H3
InChIKeyNZXPGJCMRZZYKO-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.40
Rot. Bonds6

About 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile

4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile (PubChem CID 148725450) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile
PubChem CID148725450
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile
SMILESCC(=O)c1cc(C(C)CCS(C)(=O)=O)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C19H22N2O3S/c1-13(9-10-25(4,23)24)19-11-18(15(3)22)14(2)21(19)17-7-5-16(12-20)6-8-17/h5-8,11,13H,9-10H2,1-4H3
InChIKeyNZXPGJCMRZZYKO-UHFFFAOYSA-N
XLogP3.40
TPSA79.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanophenyl)-2,5-dimethyl-N-methylsulfonylpyrrole-3-carboxamide
CID 146154363
4-[2,5-dimethyl-3-(4-methylsulfonylbutyl)pyrrol-1-yl]benzonitrile
CID 153386652
4-[3-(3,3-dimethylbutanoyl)-2,5-dimethylpyrrol-1-yl]benzonitrile
CID 156523104
2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
CID 100523120
4-[(3-acetyl-2-methylpyrrol-1-yl)methyl]benzonitrile
CID 84616706
4-[3-(2-bromoacetyl)-2-methyl-5-(trifluoromethyl)pyrrol-1-yl]benzonitrile
CID 153386872
4-[4-acetyl-1-(4-cyanophenyl)-3,5-dimethylpyrrol-2-yl]benzonitrile
CID 153386590
3-acetyl-4-methylbenzonitrile;ethane
CID 166111749
2-[1-(4-cyanophenyl)-5-methylimidazol-2-yl]sulfanylacetic acid
CID 81337294
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-(3-acetyl-2,4-dimethylpyrrol-1-yl)benzonitrile
CID 153386607
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713

Frequently Asked Questions

What is the IUPAC name of 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile (CID 148725450) is 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile is CC(=O)c1cc(C(C)CCS(C)(=O)=O)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile?
The InChIKey is NZXPGJCMRZZYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-13(9-10-25(4,23)24)19-11-18(15(3)22)14(2)21(19)17-7-5-16(12-20)6-8-17/h5-8,11,13H,9-10H2,1-4H3.
What are the key properties of 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile?
4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile has a molecular weight of 358.46 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-acetyl-2-methyl-5-(4-methylsulfonylbutan-2-yl)pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 148725450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).