4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one

C24H24N2O4S2 — CID 58054551

IUPAC4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one
SMILESCOc1cccc2c1c(CS(=O)(=O)c1cccs1)nn2Cc1cccc(CCC(C)=O)c1
InChIInChI=1S/C24H24N2O4S2/c1-17(27)11-12-18-6-3-7-19(14-18)15-26-21-8-4-9-22(30-2)24(21)20(25-26)16-32(28,29)23-10-5-13-31-23/h3-10,13-14H,11-12,15-16H2,1-2H3
InChIKeyIMHXHOOVXUFITR-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.65
Rot. Bonds9

About 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one

4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one (PubChem CID 58054551) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one
PubChem CID58054551
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Name4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one
SMILESCOc1cccc2c1c(CS(=O)(=O)c1cccs1)nn2Cc1cccc(CCC(C)=O)c1
InChIInChI=1S/C24H24N2O4S2/c1-17(27)11-12-18-6-3-7-19(14-18)15-26-21-8-4-9-22(30-2)24(21)20(25-26)16-32(28,29)23-10-5-13-31-23/h3-10,13-14H,11-12,15-16H2,1-2H3
InChIKeyIMHXHOOVXUFITR-UHFFFAOYSA-N
XLogP4.65
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-{[3-{[(5-Chloro-2-thienyl)sulfonyl]amino}-4-(methyloxy)-1H-indazol-1-yl]methyl}benzamide
CID 59456003
2-[1-[(3R,4R)-1-(5-methoxythiophen-2-yl)sulfonyl-4-methylpyrrolidin-3-yl]indazol-3-yl]acetic acid
CID 90274094
[3-[[3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine
CID 58054371
1-[3-[[3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-6-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one
CID 58054382
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3S)-morpholin-3-yl]propan-1-one
CID 58054412
3-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-1-[(3R)-morpholin-3-yl]propan-1-one
CID 58054414
1-[3-[[3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]-4-hydroxy-4-methylpentan-3-one
CID 58054416
tert-butyl N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]carbamate
CID 58054417
[3-[[3-[(5-Chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine
CID 58054421
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 58054434
N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 58054439
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one?
The IUPAC name of 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one (CID 58054551) is 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one.
What is the SMILES notation for 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one?
The canonical SMILES for 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one is COc1cccc2c1c(CS(=O)(=O)c1cccs1)nn2Cc1cccc(CCC(C)=O)c1.
What is the InChIKey of 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one?
The InChIKey is IMHXHOOVXUFITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-17(27)11-12-18-6-3-7-19(14-18)15-26-21-8-4-9-22(30-2)24(21)20(25-26)16-32(28,29)23-10-5-13-31-23/h3-10,13-14H,11-12,15-16H2,1-2H3.
What are the key properties of 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one?
4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one has a molecular weight of 468.60 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[4-methoxy-3-(thiophen-2-ylsulfonylmethyl)indazol-1-yl]methyl]phenyl]butan-2-one is sourced from PubChem (CID 58054551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).