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

C19H19ClFN3O3S2 — CID 177064325

IUPAC4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(=O)C=S(C)C
InChIInChI=1S/C19H19ClFN3O3S2/c1-11-6-14(29(22,26)27)9-15(21)18(11)19-16(8-13(25)10-28(2)3)24-5-4-12(20)7-17(24)23-19/h4-7,9-10H,8H2,1-3H3,(H2,22,26,27)
InChIKeyZFZPOXOHPBAKMU-UHFFFAOYSA-N
MW455.96 g/mol
LogP3.19
Rot. Bonds5

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

4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide (PubChem CID 177064325) has the molecular formula C19H19ClFN3O3S2 and a molecular weight of 455.96 g/mol. Its IUPAC name is 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
PubChem CID177064325
Molecular FormulaC19H19ClFN3O3S2
Molecular Weight455.96 g/mol
Exact Mass455.05
IUPAC Name4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(=O)C=S(C)C
InChIInChI=1S/C19H19ClFN3O3S2/c1-11-6-14(29(22,26)27)9-15(21)18(11)19-16(8-13(25)10-28(2)3)24-5-4-12(20)7-17(24)23-19/h4-7,9-10H,8H2,1-3H3,(H2,22,26,27)
InChIKeyZFZPOXOHPBAKMU-UHFFFAOYSA-N
XLogP3.19
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.96
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide (CID 177064325) is 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(=O)C=S(C)C.
What is the InChIKey of 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The InChIKey is ZFZPOXOHPBAKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O3S2/c1-11-6-14(29(22,26)27)9-15(21)18(11)19-16(8-13(25)10-28(2)3)24-5-4-12(20)7-17(24)23-19/h4-7,9-10H,8H2,1-3H3,(H2,22,26,27).
What are the key properties of 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide has a molecular weight of 455.96 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-3-[3-(dimethyl-λ4-sulfanylidene)-2-oxopropyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 177064325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).