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

C27H18Cl2FN3O3S2 — CID 46879758

IUPAC4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIInChI=1S/C27H18Cl2FN3O3S2/c1-15-13-33(14-16-6-7-17-4-2-3-5-18(17)8-16)26-20(15)9-19(30)10-21(26)23-12-24(31-36-23)32-38(34,35)25-11-22(28)27(29)37-25/h2-13H,14H2,1H3,(H,31,32)
InChIKeyVTTNOESEXNMJHN-UHFFFAOYSA-N
MW586.50 g/mol
LogP8.11
Rot. Bonds6

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

4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 46879758) has the molecular formula C27H18Cl2FN3O3S2 and a molecular weight of 586.50 g/mol. Its IUPAC name is 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID46879758
Molecular FormulaC27H18Cl2FN3O3S2
Molecular Weight586.50 g/mol
Exact Mass585.02
IUPAC Name4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIInChI=1S/C27H18Cl2FN3O3S2/c1-15-13-33(14-16-6-7-17-4-2-3-5-18(17)8-16)26-20(15)9-19(30)10-21(26)23-12-24(31-36-23)32-38(34,35)25-11-22(28)27(29)37-25/h2-13H,14H2,1H3,(H,31,32)
InChIKeyVTTNOESEXNMJHN-UHFFFAOYSA-N
XLogP8.11
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 46879758) is 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide is Cc1cn(Cc2ccc3ccccc3c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12.
What is the InChIKey of 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is VTTNOESEXNMJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2FN3O3S2/c1-15-13-33(14-16-6-7-17-4-2-3-5-18(17)8-16)26-20(15)9-19(30)10-21(26)23-12-24(31-36-23)32-38(34,35)25-11-22(28)27(29)37-25/h2-13H,14H2,1H3,(H,31,32).
What are the key properties of 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 586.50 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-N-[5-[5-fluoro-3-methyl-1-(naphthalen-2-ylmethyl)indol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 46879758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).