N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine

C23H23N3O5S — CID 11236353

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine
SMILESCOc1ccc(OC)c(CNc2n[nH]c3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)c1
InChIInChI=1S/C23H23N3O5S/c1-29-17-9-12-20(30-2)15(13-17)14-24-23-22-19(25-26-23)5-4-6-21(22)31-16-7-10-18(11-8-16)32(3,27)28/h4-13H,14H2,1-3H3,(H2,24,25,26)
InChIKeyHUIKQSVWWLYLJZ-UHFFFAOYSA-N
MW453.52 g/mol
LogP4.39
Rot. Bonds8

About N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine

N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine (PubChem CID 11236353) has the molecular formula C23H23N3O5S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine
PubChem CID11236353
Molecular FormulaC23H23N3O5S
Molecular Weight453.52 g/mol
Exact Mass453.14
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine
SMILESCOc1ccc(OC)c(CNc2n[nH]c3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)c1
InChIInChI=1S/C23H23N3O5S/c1-29-17-9-12-20(30-2)15(13-17)14-24-23-22-19(25-26-23)5-4-6-21(22)31-16-7-10-18(11-8-16)32(3,27)28/h4-13H,14H2,1-3H3,(H2,24,25,26)
InChIKeyHUIKQSVWWLYLJZ-UHFFFAOYSA-N
XLogP4.39
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine (CID 11236353) is N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine is COc1ccc(OC)c(CNc2n[nH]c3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
The InChIKey is HUIKQSVWWLYLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5S/c1-29-17-9-12-20(30-2)15(13-17)14-24-23-22-19(25-26-23)5-4-6-21(22)31-16-7-10-18(11-8-16)32(3,27)28/h4-13H,14H2,1-3H3,(H2,24,25,26).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine?
N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine has a molecular weight of 453.52 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-(4-methylsulfonylphenoxy)-1H-indazol-3-amine is sourced from PubChem (CID 11236353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).