5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline

C14H19N3O2S — CID 81192733

IUPAC5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2ccn(C(C)C)n2)c(N)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)17-7-6-12(16-17)9-20(18,19)14-5-4-11(3)8-13(14)15/h4-8,10H,9,15H2,1-3H3
InChIKeyJRZBKANZRFINCK-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.33
Rot. Bonds4

About 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline

5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline (PubChem CID 81192733) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline
PubChem CID81192733
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCc1ccc(S(=O)(=O)Cc2ccn(C(C)C)n2)c(N)c1
InChIInChI=1S/C14H19N3O2S/c1-10(2)17-7-6-12(16-17)9-20(18,19)14-5-4-11(3)8-13(14)15/h4-8,10H,9,15H2,1-3H3
InChIKeyJRZBKANZRFINCK-UHFFFAOYSA-N
XLogP2.33
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81192314
2-[(4-bromophenyl)methylsulfonyl]-5-methylaniline
CID 81192578
1-(2-amino-4-methylphenyl)sulfonylpropan-2-ol
CID 107889485
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
4-[(2-amino-4-methylphenyl)sulfonylmethyl]benzamide
CID 81184173
5-methyl-2-(2-methylpentylsulfonyl)aniline
CID 81193186
4-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butan-2-amine
CID 81194177
2-amino-4-methyl-N-(2-propan-2-ylpyrazol-3-yl)benzenesulfonamide
CID 43258247
3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]-4-propyl-1,2,4-triazole
CID 99843404
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
2-[(2-amino-4-methylphenyl)sulfonylmethyl]benzonitrile
CID 81180802

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline (CID 81192733) is 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline is Cc1ccc(S(=O)(=O)Cc2ccn(C(C)C)n2)c(N)c1.
What is the InChIKey of 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline?
The InChIKey is JRZBKANZRFINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-10(2)17-7-6-12(16-17)9-20(18,19)14-5-4-11(3)8-13(14)15/h4-8,10H,9,15H2,1-3H3.
What are the key properties of 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline?
5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline has a molecular weight of 293.39 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81192733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).