4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide

C20H22FN3O3S2 — CID 177064418

IUPAC4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccn2c(CC(=O)C=S(C)C)c(-c3c(C)cc(S(N)(=O)=O)cc3F)nc2c1
InChIInChI=1S/C20H22FN3O3S2/c1-12-5-6-24-17(9-14(25)11-28(3)4)20(23-18(24)7-12)19-13(2)8-15(10-16(19)21)29(22,26)27/h5-8,10-11H,9H2,1-4H3,(H2,22,26,27)
InChIKeyYKSZKDMUTOOFSJ-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.85
Rot. Bonds5

About 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide

4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide (PubChem CID 177064418) has the molecular formula C20H22FN3O3S2 and a molecular weight of 435.55 g/mol. Its IUPAC name is 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
PubChem CID177064418
Molecular FormulaC20H22FN3O3S2
Molecular Weight435.55 g/mol
Exact Mass435.11
IUPAC Name4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccn2c(CC(=O)C=S(C)C)c(-c3c(C)cc(S(N)(=O)=O)cc3F)nc2c1
InChIInChI=1S/C20H22FN3O3S2/c1-12-5-6-24-17(9-14(25)11-28(3)4)20(23-18(24)7-12)19-13(2)8-15(10-16(19)21)29(22,26)27/h5-8,10-11H,9H2,1-4H3,(H2,22,26,27)
InChIKeyYKSZKDMUTOOFSJ-UHFFFAOYSA-N
XLogP2.85
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide (CID 177064418) is 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide is Cc1ccn2c(CC(=O)C=S(C)C)c(-c3c(C)cc(S(N)(=O)=O)cc3F)nc2c1.
What is the InChIKey of 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The InChIKey is YKSZKDMUTOOFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S2/c1-12-5-6-24-17(9-14(25)11-28(3)4)20(23-18(24)7-12)19-13(2)8-15(10-16(19)21)29(22,26)27/h5-8,10-11H,9H2,1-4H3,(H2,22,26,27).
What are the key properties of 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide has a molecular weight of 435.55 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 177064418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).