4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide

C17H17ClFN3O4S2 — CID 177064383

IUPAC4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(O)CSO
InChIInChI=1S/C17H17ClFN3O4S2/c1-9-4-12(28(20,25)26)7-13(19)16(9)17-14(6-11(23)8-27-24)22-3-2-10(18)5-15(22)21-17/h2-5,7,11,23-24H,6,8H2,1H3,(H2,20,25,26)
InChIKeyLEIULZMTBRGGAP-UHFFFAOYSA-N
MW445.93 g/mol
LogP2.86
Rot. Bonds6

About 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide

4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide (PubChem CID 177064383) has the molecular formula C17H17ClFN3O4S2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
PubChem CID177064383
Molecular FormulaC17H17ClFN3O4S2
Molecular Weight445.93 g/mol
Exact Mass445.03
IUPAC Name4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(N)(=O)=O)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(O)CSO
InChIInChI=1S/C17H17ClFN3O4S2/c1-9-4-12(28(20,25)26)7-13(19)16(9)17-14(6-11(23)8-27-24)22-3-2-10(18)5-15(22)21-17/h2-5,7,11,23-24H,6,8H2,1H3,(H2,20,25,26)
InChIKeyLEIULZMTBRGGAP-UHFFFAOYSA-N
XLogP2.86
TPSA117.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide (CID 177064383) is 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(N)(=O)=O)cc(F)c1-c1nc2cc(Cl)ccn2c1CC(O)CSO.
What is the InChIKey of 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
The InChIKey is LEIULZMTBRGGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S2/c1-9-4-12(28(20,25)26)7-13(19)16(9)17-14(6-11(23)8-27-24)22-3-2-10(18)5-15(22)21-17/h2-5,7,11,23-24H,6,8H2,1H3,(H2,20,25,26).
What are the key properties of 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide?
4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide has a molecular weight of 445.93 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-3-(2-hydroxy-3-hydroxysulfanylpropyl)imidazo[1,2-a]pyridin-2-yl]-3-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 177064383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).