3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline

C13H17N3O3S — CID 103020516

IUPAC3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CCc1ccnn1C
InChIInChI=1S/C13H17N3O3S/c1-16-11(5-7-15-16)6-8-20(17,18)13-4-3-10(14)9-12(13)19-2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyHLEYUOQDNLFZKP-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.03
Rot. Bonds5

About 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline

3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline (PubChem CID 103020516) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
PubChem CID103020516
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
SMILESCOc1cc(N)ccc1S(=O)(=O)CCc1ccnn1C
InChIInChI=1S/C13H17N3O3S/c1-16-11(5-7-15-16)6-8-20(17,18)13-4-3-10(14)9-12(13)19-2/h3-5,7,9H,6,8,14H2,1-2H3
InChIKeyHLEYUOQDNLFZKP-UHFFFAOYSA-N
XLogP1.03
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
CID 103020353
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfinyl]aniline
CID 103020512
3-methoxy-4-[(2-methylpyrazol-3-yl)methyl]aniline
CID 174825806
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-methoxybenzoate
CID 103013489
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]imidazolidin-2-one
CID 81206716
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
3-methoxy-4-(4-methylpentylsulfonyl)aniline
CID 83163001
1-[2-(4-amino-2-methoxyphenyl)sulfonylethyl]pyridin-2-one
CID 82899915
5-amino-2-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004068
4-(4-amino-2-methoxyphenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81206552
5-(4-amino-2-methoxyphenyl)sulfonylpentanenitrile
CID 81206708

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
The IUPAC name of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline (CID 103020516) is 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
The canonical SMILES for 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline is COc1cc(N)ccc1S(=O)(=O)CCc1ccnn1C.
What is the InChIKey of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
The InChIKey is HLEYUOQDNLFZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-11(5-7-15-16)6-8-20(17,18)13-4-3-10(14)9-12(13)19-2/h3-5,7,9H,6,8,14H2,1-2H3.
What are the key properties of 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline has a molecular weight of 295.36 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 103020516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).