5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide

C20H18ClN3O4S2 — CID 70681287

IUPAC5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1CO
InChIInChI=1S/C20H18ClN3O4S2/c1-28-16-8-4-7-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-2-3-6-14(13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23)
InChIKeyFQVGPEAZSFNAFI-UHFFFAOYSA-N
MW463.97 g/mol
LogP4.10
Rot. Bonds7

About 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide

5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide (PubChem CID 70681287) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
PubChem CID70681287
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide
SMILESCOc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1CO
InChIInChI=1S/C20H18ClN3O4S2/c1-28-16-8-4-7-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-2-3-6-14(13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23)
InChIKeyFQVGPEAZSFNAFI-UHFFFAOYSA-N
XLogP4.10
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide (CID 70681287) is 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide is COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccccc1CO.
What is the InChIKey of 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
The InChIKey is FQVGPEAZSFNAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-28-16-8-4-7-15-19(16)20(23-30(26,27)18-10-9-17(21)29-18)22-24(15)11-13-5-2-3-6-14(13)12-25/h2-10,25H,11-12H2,1H3,(H,22,23).
What are the key properties of 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide?
5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 463.97 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[[2-(hydroxymethyl)phenyl]methyl]-4-methoxyindazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 70681287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).