4-chloro-3-(2-ethylbutylsulfonyl)aniline

C12H18ClNO2S — CID 82935838

IUPAC4-chloro-3-(2-ethylbutylsulfonyl)aniline
SMILESCCC(CC)CS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H18ClNO2S/c1-3-9(4-2)8-17(15,16)12-7-10(14)5-6-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyOJCQUUWLILXQQO-UHFFFAOYSA-N
MW275.80 g/mol
LogP3.13
Rot. Bonds5

About 4-chloro-3-(2-ethylbutylsulfonyl)aniline

4-chloro-3-(2-ethylbutylsulfonyl)aniline (PubChem CID 82935838) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 4-chloro-3-(2-ethylbutylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2-ethylbutylsulfonyl)aniline
PubChem CID82935838
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name4-chloro-3-(2-ethylbutylsulfonyl)aniline
SMILESCCC(CC)CS(=O)(=O)c1cc(N)ccc1Cl
InChIInChI=1S/C12H18ClNO2S/c1-3-9(4-2)8-17(15,16)12-7-10(14)5-6-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3
InChIKeyOJCQUUWLILXQQO-UHFFFAOYSA-N
XLogP3.13
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-ethylbutylsulfonyl)aniline?
The IUPAC name of 4-chloro-3-(2-ethylbutylsulfonyl)aniline (CID 82935838) is 4-chloro-3-(2-ethylbutylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-3-(2-ethylbutylsulfonyl)aniline?
The canonical SMILES for 4-chloro-3-(2-ethylbutylsulfonyl)aniline is CCC(CC)CS(=O)(=O)c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2-ethylbutylsulfonyl)aniline?
The InChIKey is OJCQUUWLILXQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-9(4-2)8-17(15,16)12-7-10(14)5-6-11(12)13/h5-7,9H,3-4,8,14H2,1-2H3.
What are the key properties of 4-chloro-3-(2-ethylbutylsulfonyl)aniline?
4-chloro-3-(2-ethylbutylsulfonyl)aniline has a molecular weight of 275.80 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-ethylbutylsulfonyl)aniline is sourced from PubChem (CID 82935838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).