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

C12H14ClN3O2S — CID 103020353

IUPAC3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
SMILESCn1nccc1CCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-16-10(4-6-15-16)5-7-19(17,18)12-3-2-9(14)8-11(12)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyIHJVSHQPUOYRIX-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.67
Rot. Bonds4

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

3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline (PubChem CID 103020353) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
PubChem CID103020353
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
SMILESCn1nccc1CCS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClN3O2S/c1-16-10(4-6-15-16)5-7-19(17,18)12-3-2-9(14)8-11(12)13/h2-4,6,8H,5,7,14H2,1H3
InChIKeyIHJVSHQPUOYRIX-UHFFFAOYSA-N
XLogP1.67
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.67
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

3-methoxy-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline
CID 103020516
2-(2-methylpyrazol-3-yl)ethyl 5-amino-2-chlorobenzoate
CID 103013522
3-chloro-4-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 107914389
5-amino-2-[2-(2-methylpyrazol-3-yl)ethylamino]benzenesulfonamide
CID 103004471
3-chloro-4-(2-propoxyethylsulfonyl)aniline
CID 106460007
4-(4-amino-2-chlorophenyl)sulfonyl-2,2-dimethylbutanenitrile
CID 81181647
3-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82882885
2-methyl-5-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]benzoic acid
CID 103002790
1-[2-(2-methylpyrazol-3-yl)ethyl]indol-5-amine
CID 103002337
3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 81181970
5-amino-2-bromo-N-[(2-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 65206650
3-chloro-4-(1-methylimidazol-2-yl)sulfonylaniline
CID 141374502

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
The IUPAC name of 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline (CID 103020353) is 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
The canonical SMILES for 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline is Cn1nccc1CCS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
The InChIKey is IHJVSHQPUOYRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c1-16-10(4-6-15-16)5-7-19(17,18)12-3-2-9(14)8-11(12)13/h2-4,6,8H,5,7,14H2,1H3.
What are the key properties of 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline?
3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline has a molecular weight of 299.78 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(2-methylpyrazol-3-yl)ethylsulfonyl]aniline is sourced from PubChem (CID 103020353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).