1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one

C24H24ClN3O4S2 — CID 58054484

IUPAC1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)CN)c1
InChIInChI=1S/C24H24ClN3O4S2/c1-32-21-7-3-6-20-24(21)19(15-34(30,31)23-11-10-22(25)33-23)27-28(20)14-17-5-2-4-16(12-17)8-9-18(29)13-26/h2-7,10-12H,8-9,13-15,26H2,1H3
InChIKeyJUFHKDOESJLWHH-UHFFFAOYSA-N
MW518.06 g/mol
LogP4.24
Rot. Bonds10

About 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one

1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one (PubChem CID 58054484) has the molecular formula C24H24ClN3O4S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one.

Molecular Properties

Compound Name1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
PubChem CID58054484
Molecular FormulaC24H24ClN3O4S2
Molecular Weight518.06 g/mol
Exact Mass517.09
IUPAC Name1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one
SMILESCOc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)CN)c1
InChIInChI=1S/C24H24ClN3O4S2/c1-32-21-7-3-6-20-24(21)19(15-34(30,31)23-11-10-22(25)33-23)27-28(20)14-17-5-2-4-16(12-17)8-9-18(29)13-26/h2-7,10-12H,8-9,13-15,26H2,1H3
InChIKeyJUFHKDOESJLWHH-UHFFFAOYSA-N
XLogP4.24
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]-3-oxopentanamide
CID 58054538
3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzamide
CID 58054547
(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-(2-methylpiperidin-2-yl)propan-1-one
CID 58054503
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
1-tert-butyl-3-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]urea
CID 162254548
4-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]benzenesulfonamide
CID 58054539
N-[1-[[3-[3-(1-aminocyclopropyl)-3-oxopropyl]phenyl]methyl]-4-methoxyindazol-3-yl]-5-chlorothiophene-2-sulfonamide
CID 58054381
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
1-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-[(5-methylthiophen-2-yl)sulfonylmethyl]indazole
CID 58054493
2-amino-N-[[3-[[3-[(5-chlorothiophen-2-yl)sulfonylamino]-4-methoxyindazol-1-yl]methyl]phenyl]methyl]acetamide
CID 59456070
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one?
The IUPAC name of 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one (CID 58054484) is 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one.
What is the SMILES notation for 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one?
The canonical SMILES for 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one is COc1cccc2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CCC(=O)CN)c1.
What is the InChIKey of 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one?
The InChIKey is JUFHKDOESJLWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S2/c1-32-21-7-3-6-20-24(21)19(15-34(30,31)23-11-10-22(25)33-23)27-28(20)14-17-5-2-4-16(12-17)8-9-18(29)13-26/h2-7,10-12H,8-9,13-15,26H2,1H3.
What are the key properties of 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one?
1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one has a molecular weight of 518.06 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazol-1-yl]methyl]phenyl]butan-2-one is sourced from PubChem (CID 58054484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).