3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline

C13H16ClN3O2S — CID 81181970

IUPAC3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCCn1nc(C)cc1CS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-3-17-11(6-9(2)16-17)8-20(18,19)13-5-4-10(15)7-12(13)14/h4-7H,3,8,15H2,1-2H3
InChIKeyNBAVYBISHCOGJY-UHFFFAOYSA-N
MW313.81 g/mol
LogP2.42
Rot. Bonds4

About 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline

3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline (PubChem CID 81181970) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
PubChem CID81181970
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCCn1nc(C)cc1CS(=O)(=O)c1ccc(N)cc1Cl
InChIInChI=1S/C13H16ClN3O2S/c1-3-17-11(6-9(2)16-17)8-20(18,19)13-5-4-10(15)7-12(13)14/h4-7H,3,8,15H2,1-2H3
InChIKeyNBAVYBISHCOGJY-UHFFFAOYSA-N
XLogP2.42
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline (CID 81181970) is 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline is CCn1nc(C)cc1CS(=O)(=O)c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
The InChIKey is NBAVYBISHCOGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-3-17-11(6-9(2)16-17)8-20(18,19)13-5-4-10(15)7-12(13)14/h4-7H,3,8,15H2,1-2H3.
What are the key properties of 3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline?
3-chloro-4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline has a molecular weight of 313.81 g/mol, XLogP of 2.42, 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-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81181970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).