5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile

C27H25N3O5S — CID 43886427

IUPAC5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(S(=O)(=O)c3ccc(C)cc3)C2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H25N3O5S/c1-17-9-12-20(13-10-17)36(32,33)30-25(26(31)18-7-5-4-6-8-18)24(21(16-28)27(30)29)19-11-14-22(34-2)23(15-19)35-3/h4-15,24-25H,29H2,1-3H3
InChIKeyNCJSUSSKVOHPFV-UHFFFAOYSA-N
MW503.58 g/mol
LogP3.75
Rot. Bonds7

About 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile

5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile (PubChem CID 43886427) has the molecular formula C27H25N3O5S and a molecular weight of 503.58 g/mol. Its IUPAC name is 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
PubChem CID43886427
Molecular FormulaC27H25N3O5S
Molecular Weight503.58 g/mol
Exact Mass503.15
IUPAC Name5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(S(=O)(=O)c3ccc(C)cc3)C2C(=O)c2ccccc2)cc1OC
InChIInChI=1S/C27H25N3O5S/c1-17-9-12-20(13-10-17)36(32,33)30-25(26(31)18-7-5-4-6-8-18)24(21(16-28)27(30)29)19-11-14-22(34-2)23(15-19)35-3/h4-15,24-25H,29H2,1-3H3
InChIKeyNCJSUSSKVOHPFV-UHFFFAOYSA-N
XLogP3.75
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
The IUPAC name of 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile (CID 43886427) is 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile.
What is the SMILES notation for 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
The canonical SMILES for 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(S(=O)(=O)c3ccc(C)cc3)C2C(=O)c2ccccc2)cc1OC.
What is the InChIKey of 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
The InChIKey is NCJSUSSKVOHPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S/c1-17-9-12-20(13-10-17)36(32,33)30-25(26(31)18-7-5-4-6-8-18)24(21(16-28)27(30)29)19-11-14-22(34-2)23(15-19)35-3/h4-15,24-25H,29H2,1-3H3.
What are the key properties of 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile?
5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile has a molecular weight of 503.58 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-benzoyl-3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-4-carbonitrile is sourced from PubChem (CID 43886427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).