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

C25H16Cl2F3N3O3S — CID 46879894

IUPACN-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESCc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIInChI=1S/C25H16Cl2F3N3O3S/c1-13-11-33(12-14-2-3-15(26)6-20(14)27)25-18(13)7-16(28)8-19(25)23-10-24(31-36-23)32-37(34,35)17-4-5-21(29)22(30)9-17/h2-11H,12H2,1H3,(H,31,32)
InChIKeySOONLSMFDWIFKR-UHFFFAOYSA-N
MW566.39 g/mol
LogP7.18
Rot. Bonds6

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

N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 46879894) has the molecular formula C25H16Cl2F3N3O3S and a molecular weight of 566.39 g/mol. Its IUPAC name is N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide
PubChem CID46879894
Molecular FormulaC25H16Cl2F3N3O3S
Molecular Weight566.39 g/mol
Exact Mass565.02
IUPAC NameN-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESCc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12
InChIInChI=1S/C25H16Cl2F3N3O3S/c1-13-11-33(12-14-2-3-15(26)6-20(14)27)25-18(13)7-16(28)8-19(25)23-10-24(31-36-23)32-37(34,35)17-4-5-21(29)22(30)9-17/h2-11H,12H2,1H3,(H,31,32)
InChIKeySOONLSMFDWIFKR-UHFFFAOYSA-N
XLogP7.18
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.39
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide (CID 46879894) is N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide is Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)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]-3,4-difluorobenzenesulfonamide?
The InChIKey is SOONLSMFDWIFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F3N3O3S/c1-13-11-33(12-14-2-3-15(26)6-20(14)27)25-18(13)7-16(28)8-19(25)23-10-24(31-36-23)32-37(34,35)17-4-5-21(29)22(30)9-17/h2-11H,12H2,1H3,(H,31,32).
What are the key properties of N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide?
N-[5-[1-[(2,4-dichlorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 566.39 g/mol, XLogP of 7.18, 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]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 46879894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).