2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline

C12H15N3O2S — CID 82881537

IUPAC2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCc1cc(S(=O)(=O)Cc2ccn(C)n2)ccc1N
InChIInChI=1S/C12H15N3O2S/c1-9-7-11(3-4-12(9)13)18(16,17)8-10-5-6-15(2)14-10/h3-7H,8,13H2,1-2H3
InChIKeyFOFUDHHILYEFAP-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.28
Rot. Bonds3

About 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline

2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline (PubChem CID 82881537) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
PubChem CID82881537
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCc1cc(S(=O)(=O)Cc2ccn(C)n2)ccc1N
InChIInChI=1S/C12H15N3O2S/c1-9-7-11(3-4-12(9)13)18(16,17)8-10-5-6-15(2)14-10/h3-7H,8,13H2,1-2H3
InChIKeyFOFUDHHILYEFAP-UHFFFAOYSA-N
XLogP1.28
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.28
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-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881981
4-benzylsulfonyl-2-methylaniline
CID 81182009
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81181419
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82865282
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
2-methyl-4-(2-methylpropylsulfonyl)aniline
CID 81182256
2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81182267
3-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82882885
3-amino-4-chloro-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82881548
4-amino-3-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106103943
3-(aminomethyl)-4-methyl-N-[2-(1-methylpyrazol-3-yl)ethyl]benzenesulfonamide
CID 106106654
1-methyl-3-[(sulfamoylamino)methyl]pyrazole
CID 112548279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline (CID 82881537) is 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline is Cc1cc(S(=O)(=O)Cc2ccn(C)n2)ccc1N.
What is the InChIKey of 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
The InChIKey is FOFUDHHILYEFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-7-11(3-4-12(9)13)18(16,17)8-10-5-6-15(2)14-10/h3-7H,8,13H2,1-2H3.
What are the key properties of 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline?
2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline has a molecular weight of 265.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 82881537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).