2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline

C13H17N3O2S — CID 103020458

IUPAC2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
SMILESCc1cccc(S(=O)(=O)CCc2cnn(C)c2)c1N
InChIInChI=1S/C13H17N3O2S/c1-10-4-3-5-12(13(10)14)19(17,18)7-6-11-8-15-16(2)9-11/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyLERVWYFPORQDQB-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.33
Rot. Bonds4

About 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline

2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline (PubChem CID 103020458) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
PubChem CID103020458
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
SMILESCc1cccc(S(=O)(=O)CCc2cnn(C)c2)c1N
InChIInChI=1S/C13H17N3O2S/c1-10-4-3-5-12(13(10)14)19(17,18)7-6-11-8-15-16(2)9-11/h3-5,8-9H,6-7,14H2,1-2H3
InChIKeyLERVWYFPORQDQB-UHFFFAOYSA-N
XLogP1.33
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.33
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

4-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103013722
4-bromo-2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline
CID 103020538
4-[2-(3,4-dichlorophenyl)sulfonylethyl]-1-methylpyrazole
CID 126828702
2-(3-ethylsulfonylpropylsulfonyl)-6-methylaniline
CID 81189069
2-(2-tert-butylsulfonylethylsulfonyl)-6-methylaniline
CID 106735771
4-(2-benzylsulfonylethyl)-1-methylpyrazole
CID 126828701
2-amino-3,6-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 103171325
4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)ethyl]-1-methylpyrazole
CID 126828704
3-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 80681451
2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
1-(2-fluoro-3-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030310
2-ethylsulfonyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43738150

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The IUPAC name of 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline (CID 103020458) is 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The canonical SMILES for 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline is Cc1cccc(S(=O)(=O)CCc2cnn(C)c2)c1N.
What is the InChIKey of 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
The InChIKey is LERVWYFPORQDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-10-4-3-5-12(13(10)14)19(17,18)7-6-11-8-15-16(2)9-11/h3-5,8-9H,6-7,14H2,1-2H3.
What are the key properties of 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline?
2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline has a molecular weight of 279.37 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 103020458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).