N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide

C25H15Cl2F4N3O3S — CID 46879801

IUPACN-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide
SMILESCc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
InChIInChI=1S/C25H15Cl2F4N3O3S/c1-12-10-34(11-13-2-3-14(26)4-18(13)27)25-16(12)5-15(28)6-17(25)22-9-24(32-37-22)33-38(35,36)23-8-20(30)19(29)7-21(23)31/h2-10H,11H2,1H3,(H,32,33)
InChIKeySBDLAQWQCBAQFC-UHFFFAOYSA-N
MW584.38 g/mol
LogP7.32
Rot. Bonds6

About N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide

N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide (PubChem CID 46879801) has the molecular formula C25H15Cl2F4N3O3S and a molecular weight of 584.38 g/mol. Its IUPAC name is N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide
PubChem CID46879801
Molecular FormulaC25H15Cl2F4N3O3S
Molecular Weight584.38 g/mol
Exact Mass583.01
IUPAC NameN-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide
SMILESCc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
InChIInChI=1S/C25H15Cl2F4N3O3S/c1-12-10-34(11-13-2-3-14(26)4-18(13)27)25-16(12)5-15(28)6-17(25)22-9-24(32-37-22)33-38(35,36)23-8-20(30)19(29)7-21(23)31/h2-10H,11H2,1H3,(H,32,33)
InChIKeySBDLAQWQCBAQFC-UHFFFAOYSA-N
XLogP7.32
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.38
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide?
The IUPAC name of N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide (CID 46879801) is N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide?
The canonical SMILES for N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide is Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12.
What is the InChIKey of N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide?
The InChIKey is SBDLAQWQCBAQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl2F4N3O3S/c1-12-10-34(11-13-2-3-14(26)4-18(13)27)25-16(12)5-15(28)6-17(25)22-9-24(32-37-22)33-38(35,36)23-8-20(30)19(29)7-21(23)31/h2-10H,11H2,1H3,(H,32,33).
What are the key properties of N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide?
N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide has a molecular weight of 584.38 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-2,4,5-trifluorobenzenesulfonamide is sourced from PubChem (CID 46879801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).