4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline

C11H16ClNO2S2 — CID 114268933

IUPAC4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline
SMILESCC(C)SCCS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNO2S2/c1-8(2)16-5-6-17(14,15)11-7-9(12)3-4-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyGLDSRQGZPKDCTM-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.84
Rot. Bonds5

About 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline

4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline (PubChem CID 114268933) has the molecular formula C11H16ClNO2S2 and a molecular weight of 293.84 g/mol. Its IUPAC name is 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline
PubChem CID114268933
Molecular FormulaC11H16ClNO2S2
Molecular Weight293.84 g/mol
Exact Mass293.03
IUPAC Name4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline
SMILESCC(C)SCCS(=O)(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C11H16ClNO2S2/c1-8(2)16-5-6-17(14,15)11-7-9(12)3-4-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3
InChIKeyGLDSRQGZPKDCTM-UHFFFAOYSA-N
XLogP2.84
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 106735680
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CID 81181138
4-chloro-2-[(2,6-dichlorophenyl)methylsulfonyl]aniline
CID 81180514
5-chloro-2-(2-methylpropylsulfonyl)aniline
CID 81175352
2-amino-5-chloro-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 61113994
2-(2-ethylsulfanylethylsulfonyl)-4-methoxyaniline
CID 113474819
2-amino-5-chloro-N-pentan-2-ylbenzenesulfonamide
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CID 63402410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline?
The IUPAC name of 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline (CID 114268933) is 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline.
What is the SMILES notation for 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline?
The canonical SMILES for 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline is CC(C)SCCS(=O)(=O)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline?
The InChIKey is GLDSRQGZPKDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2S2/c1-8(2)16-5-6-17(14,15)11-7-9(12)3-4-10(11)13/h3-4,7-8H,5-6,13H2,1-2H3.
What are the key properties of 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline?
4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline has a molecular weight of 293.84 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-propan-2-ylsulfanylethylsulfonyl)aniline is sourced from PubChem (CID 114268933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).