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

C29H20Cl2FN3O3S — CID 46879858

IUPAC3,4-dichloro-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)c4ccc(Cl)c(Cl)c4)no3)cc(F)cc12
InChIInChI=1S/C29H20Cl2FN3O3S/c1-17-15-35(16-18-6-7-19-4-2-3-5-20(19)10-18)29-23(17)11-21(32)12-24(29)27-14-28(33-38-27)34-39(36,37)22-8-9-25(30)26(31)13-22/h2-15H,16H2,1H3,(H,33,34)
InChIKeyHRBJXAZHJSCYJS-UHFFFAOYSA-N
MW580.47 g/mol
LogP8.05
Rot. Bonds6

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

3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide (PubChem CID 46879858) has the molecular formula C29H20Cl2FN3O3S and a molecular weight of 580.47 g/mol. Its IUPAC name is 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide
PubChem CID46879858
Molecular FormulaC29H20Cl2FN3O3S
Molecular Weight580.47 g/mol
Exact Mass579.06
IUPAC Name3,4-dichloro-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)c4ccc(Cl)c(Cl)c4)no3)cc(F)cc12
InChIInChI=1S/C29H20Cl2FN3O3S/c1-17-15-35(16-18-6-7-19-4-2-3-5-20(19)10-18)29-23(17)11-21(32)12-24(29)27-14-28(33-38-27)34-39(36,37)22-8-9-25(30)26(31)13-22/h2-15H,16H2,1H3,(H,33,34)
InChIKeyHRBJXAZHJSCYJS-UHFFFAOYSA-N
XLogP8.05
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.47
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide (CID 46879858) is 3,4-dichloro-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 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The canonical SMILES for 3,4-dichloro-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)c4ccc(Cl)c(Cl)c4)no3)cc(F)cc12.
What is the InChIKey of 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
The InChIKey is HRBJXAZHJSCYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2FN3O3S/c1-17-15-35(16-18-6-7-19-4-2-3-5-20(19)10-18)29-23(17)11-21(32)12-24(29)27-14-28(33-38-27)34-39(36,37)22-8-9-25(30)26(31)13-22/h2-15H,16H2,1H3,(H,33,34).
What are the key properties of 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide?
3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide has a molecular weight of 580.47 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 46879858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).