4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

C23H24N4O3S2 — CID 30559845

IUPAC4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c(C#N)c(C)c1C
InChIInChI=1S/C23H24N4O3S2/c1-13-10-20(17(5)27(13)18-6-8-19(9-7-18)32(25,29)30)22(28)12-31-23-21(11-24)15(3)14(2)16(4)26-23/h6-10H,12H2,1-5H3,(H2,25,29,30)
InChIKeyFOGHYOFNEVFYRS-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.91
Rot. Bonds6

About 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide

4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (PubChem CID 30559845) has the molecular formula C23H24N4O3S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
PubChem CID30559845
Molecular FormulaC23H24N4O3S2
Molecular Weight468.60 g/mol
Exact Mass468.13
IUPAC Name4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
SMILESCc1nc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c(C#N)c(C)c1C
InChIInChI=1S/C23H24N4O3S2/c1-13-10-20(17(5)27(13)18-6-8-19(9-7-18)32(25,29)30)22(28)12-31-23-21(11-24)15(3)14(2)16(4)26-23/h6-10H,12H2,1-5H3,(H2,25,29,30)
InChIKeyFOGHYOFNEVFYRS-UHFFFAOYSA-N
XLogP3.91
TPSA118.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[2-[(4-cyclopropyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 41404042
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetic acid
CID 695730
4-[3-[2-[bis(prop-2-enyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 141387886
trans-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 40607794
4-[3-[2-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 8004199
4-[3-[2-[benzyl(methyl)amino]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 40645844
cis-[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 40607792
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350880
[2-[2,5-dimethyl-1-(4-sulfamoylphenyl)pyrrol-3-yl]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734889
N-carbamoyl-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetamide
CID 7491474
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]ethanone
CID 18280705
4-[2,5-dimethyl-3-[2-[(4S)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]pyrrol-1-yl]benzenesulfonamide
CID 41038112

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide (CID 30559845) is 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is Cc1nc(SCC(=O)c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c(C#N)c(C)c1C.
What is the InChIKey of 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is FOGHYOFNEVFYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S2/c1-13-10-20(17(5)27(13)18-6-8-19(9-7-18)32(25,29)30)22(28)12-31-23-21(11-24)15(3)14(2)16(4)26-23/h6-10H,12H2,1-5H3,(H2,25,29,30).
What are the key properties of 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide?
4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 468.60 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 30559845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).