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'}

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Related Compounds

1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]-3-(dimethyl-λ4-sulfanylidene)propan-2-one
CID 177064355
4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
CID 177064383
1-[2-(4-bromo-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-3-chloropropan-2-one
CID 177064451
ethane;1-[2-(2-fluoro-6-methyl-4-prop-2-ynoylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]pentan-2-one;methane;molecular hydrogen
CID 177064339
(2S)-2-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175437897
methyl 3-[[2-[4-(aminomethylsulfonyl)-2,6-difluorophenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 163208477
1-[3-fluoro-5-methyl-4-[7-methyl-3-(morpholin-2-ylmethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]ethanone
CID 177064297
(2S)-2-[[2-(2,6-difluoro-4-methylsulfonylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine
CID 154964970
2-(4-bromo-2-fluoro-6-methylphenyl)-7-methyl-3-(oxiran-2-ylmethyl)imidazo[1,2-a]pyridine
CID 177064329
ethane;methyl N-[3-[2-(4-butanoyl-2-fluoro-6-methylphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-2-oxopropyl]-N-(2,2-dimethoxyethyl)carbamate
CID 177064251
4-[3-[(4-aminocyclohexyl)methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-3,5-difluorobenzaldehyde
CID 156827794
4-[[2-[2-fluoro-6-methyl-4-(2-methylbutanoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholin-3-one
CID 154965024

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).