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

C24H17Cl2F3N4O2S2 — CID 46879759

IUPAC4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)nn3C)cc(F)cc12
InChIInChI=1S/C24H17Cl2F3N4O2S2/c1-12-10-33(11-13-3-4-18(28)19(29)5-13)23-15(12)6-14(27)7-16(23)20-9-21(30-32(20)2)31-37(34,35)22-8-17(25)24(26)36-22/h3-10H,11H2,1-2H3,(H,30,31)
InChIKeyHLHSWWINFAXUTF-UHFFFAOYSA-N
MW585.46 g/mol
LogP6.98
Rot. Bonds6

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

4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-3-yl]thiophene-2-sulfonamide (PubChem CID 46879759) has the molecular formula C24H17Cl2F3N4O2S2 and a molecular weight of 585.46 g/mol. Its IUPAC name is 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-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-methylpyrazol-3-yl]thiophene-2-sulfonamide
PubChem CID46879759
Molecular FormulaC24H17Cl2F3N4O2S2
Molecular Weight585.46 g/mol
Exact Mass584.01
IUPAC Name4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-3-yl]thiophene-2-sulfonamide
SMILESCc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)nn3C)cc(F)cc12
InChIInChI=1S/C24H17Cl2F3N4O2S2/c1-12-10-33(11-13-3-4-18(28)19(29)5-13)23-15(12)6-14(27)7-16(23)20-9-21(30-32(20)2)31-37(34,35)22-8-17(25)24(26)36-22/h3-10H,11H2,1-2H3,(H,30,31)
InChIKeyHLHSWWINFAXUTF-UHFFFAOYSA-N
XLogP6.98
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 56.98
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-methylpyrazol-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-methylpyrazol-3-yl]thiophene-2-sulfonamide (CID 46879759) is 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-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-methylpyrazol-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-methylpyrazol-3-yl]thiophene-2-sulfonamide is Cc1cn(Cc2ccc(F)c(F)c2)c2c(-c3cc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)nn3C)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-methylpyrazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is HLHSWWINFAXUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N4O2S2/c1-12-10-33(11-13-3-4-18(28)19(29)5-13)23-15(12)6-14(27)7-16(23)20-9-21(30-32(20)2)31-37(34,35)22-8-17(25)24(26)36-22/h3-10H,11H2,1-2H3,(H,30,31).
What are the key properties of 4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-3-yl]thiophene-2-sulfonamide?
4,5-dichloro-N-[5-[1-[(3,4-difluorophenyl)methyl]-5-fluoro-3-methylindol-7-yl]-1-methylpyrazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 585.46 g/mol, XLogP of 6.98, 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-methylpyrazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 46879759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).