4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline

C16H17N3OS — CID 81192606

IUPAC4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline
SMILESCc1ccc(N)c(S(=O)Cc2nn(C)c3ccccc23)c1
InChIInChI=1S/C16H17N3OS/c1-11-7-8-13(17)16(9-11)21(20)10-14-12-5-3-4-6-15(12)19(2)18-14/h3-9H,10,17H2,1-2H3
InChIKeyUFGRSZXPHIWEIO-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.77
Rot. Bonds3

About 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline

4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline (PubChem CID 81192606) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline
PubChem CID81192606
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline
SMILESCc1ccc(N)c(S(=O)Cc2nn(C)c3ccccc23)c1
InChIInChI=1S/C16H17N3OS/c1-11-7-8-13(17)16(9-11)21(20)10-14-12-5-3-4-6-15(12)19(2)18-14/h3-9H,10,17H2,1-2H3
InChIKeyUFGRSZXPHIWEIO-UHFFFAOYSA-N
XLogP2.77
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81185159
2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81192416
3-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81180013
4-[(1-methylindazol-3-yl)methylsulfinyl]butan-2-amine
CID 81194617
2-[(1-methylindazol-3-yl)methylsulfinyl]butanoic acid
CID 105355407
2-(1-methylindazol-3-yl)acetamide
CID 67465474
5-amino-2-[(1-methylindazol-3-yl)methyl]pyridazin-3-one
CID 103218230
3-(hydroxymethyl)-1-methylcinnolin-4-one
CID 146273562
N-methyl-N-[(1-methylindazol-3-yl)methyl]hydroxylamine
CID 82604100
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
CID 82891689
methoxymethane;(1-methylindazol-3-yl)methanol
CID 91551429
3-[(2-amino-5-methylphenyl)sulfinylmethyl]benzonitrile
CID 81183808

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline (CID 81192606) is 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline is Cc1ccc(N)c(S(=O)Cc2nn(C)c3ccccc23)c1.
What is the InChIKey of 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
The InChIKey is UFGRSZXPHIWEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11-7-8-13(17)16(9-11)21(20)10-14-12-5-3-4-6-15(12)19(2)18-14/h3-9H,10,17H2,1-2H3.
What are the key properties of 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline?
4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline has a molecular weight of 299.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1-methylindazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 81192606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).