3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide

C21H22N4O5S3 — CID 66616849

IUPAC3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1cccc2c1c(-c1ccsc1S(N)(=O)=O)nn2Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H22N4O5S3/c1-24(2)33(28,29)15-7-4-6-14(12-15)13-25-17-8-5-9-18(30-3)19(17)20(23-25)16-10-11-31-21(16)32(22,26)27/h4-12H,13H2,1-3H3,(H2,22,26,27)
InChIKeyFVFHGZUENRXVEX-UHFFFAOYSA-N
MW506.63 g/mol
LogP2.72
Rot. Bonds7

About 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide

3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide (PubChem CID 66616849) has the molecular formula C21H22N4O5S3 and a molecular weight of 506.63 g/mol. Its IUPAC name is 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
PubChem CID66616849
Molecular FormulaC21H22N4O5S3
Molecular Weight506.63 g/mol
Exact Mass506.08
IUPAC Name3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1cccc2c1c(-c1ccsc1S(N)(=O)=O)nn2Cc1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C21H22N4O5S3/c1-24(2)33(28,29)15-7-4-6-14(12-15)13-25-17-8-5-9-18(30-3)19(17)20(23-25)16-10-11-31-21(16)32(22,26)27/h4-12H,13H2,1-3H3,(H2,22,26,27)
InChIKeyFVFHGZUENRXVEX-UHFFFAOYSA-N
XLogP2.72
TPSA124.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide (CID 66616849) is 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide is COc1cccc2c1c(-c1ccsc1S(N)(=O)=O)nn2Cc1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is FVFHGZUENRXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S3/c1-24(2)33(28,29)15-7-4-6-14(12-15)13-25-17-8-5-9-18(30-3)19(17)20(23-25)16-10-11-31-21(16)32(22,26)27/h4-12H,13H2,1-3H3,(H2,22,26,27).
What are the key properties of 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 506.63 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(dimethylsulfamoyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66616849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).