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

C23H14Cl2F3N3O3S2 — CID 46879756

IUPAC4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIInChI=1S/C23H14Cl2F3N3O3S2/c1-11-9-31(10-12-2-3-17(27)18(28)4-12)22-14(11)5-13(26)6-15(22)19-8-20(29-34-19)30-36(32,33)21-7-16(24)23(25)35-21/h2-9H,10H2,1H3,(H,29,30)
InChIKeyFZNGBHCZAVIIKY-UHFFFAOYSA-N
MW572.42 g/mol
LogP7.24
Rot. Bonds6

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

4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide (PubChem CID 46879756) has the molecular formula C23H14Cl2F3N3O3S2 and a molecular weight of 572.42 g/mol. Its IUPAC name is 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide
PubChem CID46879756
Molecular FormulaC23H14Cl2F3N3O3S2
Molecular Weight572.42 g/mol
Exact Mass570.98
IUPAC Name4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12
InChIInChI=1S/C23H14Cl2F3N3O3S2/c1-11-9-31(10-12-2-3-17(27)18(28)4-12)22-14(11)5-13(26)6-15(22)19-8-20(29-34-19)30-36(32,33)21-7-16(24)23(25)35-21/h2-9H,10H2,1H3,(H,29,30)
InChIKeyFZNGBHCZAVIIKY-UHFFFAOYSA-N
XLogP7.24
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 57.24
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-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide (CID 46879756) is 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide is Cc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)no3)cc(F)cc12.
What is the InChIKey of 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is FZNGBHCZAVIIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F3N3O3S2/c1-11-9-31(10-12-2-3-17(27)18(28)4-12)22-14(11)5-13(26)6-15(22)19-8-20(29-34-19)30-36(32,33)21-7-16(24)23(25)35-21/h2-9H,10H2,1H3,(H,29,30).
What are the key properties of 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide?
4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 572.42 g/mol, XLogP of 7.24, 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-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1,2-oxazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 46879756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).