4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide

C20H18ClN3O5S3 — CID 58054539

IUPAC4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H18ClN3O5S3/c1-29-17-4-2-3-16-20(17)15(12-31(25,26)19-10-9-18(21)30-19)23-24(16)11-13-5-7-14(8-6-13)32(22,27)28/h2-10H,11-12H2,1H3,(H2,22,27,28)
InChIKeyLJZIFHGOYAVNDB-UHFFFAOYSA-N
MW512.03 g/mol
LogP3.43
Rot. Bonds7

About 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide

4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide (PubChem CID 58054539) has the molecular formula C20H18ClN3O5S3 and a molecular weight of 512.03 g/mol. Its IUPAC name is 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
PubChem CID58054539
Molecular FormulaC20H18ClN3O5S3
Molecular Weight512.03 g/mol
Exact Mass511.01
IUPAC Name4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C20H18ClN3O5S3/c1-29-17-4-2-3-16-20(17)15(12-31(25,26)19-10-9-18(21)30-19)23-24(16)11-13-5-7-14(8-6-13)32(22,27)28/h2-10H,11-12H2,1H3,(H2,22,27,28)
InChIKeyLJZIFHGOYAVNDB-UHFFFAOYSA-N
XLogP3.43
TPSA121.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.03
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzamide
CID 58054547
1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
CID 58054484
5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-3-oxopentanamide
CID 58054538
1-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[(5-methylthiophen-2-yl)sulfonylmethyl]indazole
CID 58054493
1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
CID 162254548
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
(2R)-2-amino-5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-hydroxypentan-3-one;2,2,2-trifluoroacetic acid
CID 158792831
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(1S,3S)-3-fluorocyclopentyl]propan-1-one;2,2,2-trifluoroacetic acid
CID 158541202
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-1-(2-methylpiperidin-2-yl)propan-1-one
CID 58054503
tert-butyl N-[[3-[[4-acetyl-3-[(5-chlorothiophen-2-yl)sulfonylmethyl]indazol-1-yl]methyl]phenyl]methyl]carbamate
CID 58054440
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one
CID 58054447
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide (CID 58054539) is 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide?
The InChIKey is LJZIFHGOYAVNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S3/c1-29-17-4-2-3-16-20(17)15(12-31(25,26)19-10-9-18(21)30-19)23-24(16)11-13-5-7-14(8-6-13)32(22,27)28/h2-10H,11-12H2,1H3,(H2,22,27,28).
What are the key properties of 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide?
4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide has a molecular weight of 512.03 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 58054539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).