2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide

C29H19F4N3O3S — CID 46879800

IUPAC2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
SMILESCc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
InChIInChI=1S/C29H19F4N3O3S/c1-16-14-36(15-17-6-7-18-4-2-3-5-19(18)8-17)29-21(16)9-20(30)10-22(29)26-13-28(34-39-26)35-40(37,38)27-12-24(32)23(31)11-25(27)33/h2-14H,15H2,1H3,(H,34,35)
InChIKeyTUPIROYUFGRVEL-UHFFFAOYSA-N
MW565.55 g/mol
LogP7.16
Rot. Bonds6

About 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide

2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide (PubChem CID 46879800) has the molecular formula C29H19F4N3O3S and a molecular weight of 565.55 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
PubChem CID46879800
Molecular FormulaC29H19F4N3O3S
Molecular Weight565.55 g/mol
Exact Mass565.11
IUPAC Name2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
SMILESCc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12
InChIInChI=1S/C29H19F4N3O3S/c1-16-14-36(15-17-6-7-18-4-2-3-5-19(18)8-17)29-21(16)9-20(30)10-22(29)26-13-28(34-39-26)35-40(37,38)27-12-24(32)23(31)11-25(27)33/h2-14H,15H2,1H3,(H,34,35)
InChIKeyTUPIROYUFGRVEL-UHFFFAOYSA-N
XLogP7.16
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 57.16
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 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The IUPAC name of 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide (CID 46879800) is 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide is Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(F)c(F)cc4F)no3)cc(F)cc12.
What is the InChIKey of 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The InChIKey is TUPIROYUFGRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F4N3O3S/c1-16-14-36(15-17-6-7-18-4-2-3-5-19(18)8-17)29-21(16)9-20(30)10-22(29)26-13-28(34-39-26)35-40(37,38)27-12-24(32)23(31)11-25(27)33/h2-14H,15H2,1H3,(H,34,35).
What are the key properties of 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide has a molecular weight of 565.55 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 46879800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).