5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline

C10H13Cl2NO3S — CID 57096685

IUPAC5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline
SMILESCCOc1cc(S(=O)(=O)CCCl)c(Cl)cc1N
InChIInChI=1S/C10H13Cl2NO3S/c1-2-16-9-6-10(7(12)5-8(9)13)17(14,15)4-3-11/h5-6H,2-4,13H2,1H3
InChIKeyFQEVGGUTBWKNLR-UHFFFAOYSA-N
MW298.19 g/mol
LogP2.33
Rot. Bonds5

About 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline

5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline (PubChem CID 57096685) has the molecular formula C10H13Cl2NO3S and a molecular weight of 298.19 g/mol. Its IUPAC name is 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline.

Molecular Properties

Compound Name5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline
PubChem CID57096685
Molecular FormulaC10H13Cl2NO3S
Molecular Weight298.19 g/mol
Exact Mass297.00
IUPAC Name5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline
SMILESCCOc1cc(S(=O)(=O)CCCl)c(Cl)cc1N
InChIInChI=1S/C10H13Cl2NO3S/c1-2-16-9-6-10(7(12)5-8(9)13)17(14,15)4-3-11/h5-6H,2-4,13H2,1H3
InChIKeyFQEVGGUTBWKNLR-UHFFFAOYSA-N
XLogP2.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
2-amino-4-chloro-5-ethoxybenzaldehyde
CID 130139421
5-chloro-4-ethoxy-2-methylbenzenesulfonamide
CID 82297288
2-ethoxy-4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 63671672
3,5-dichloro-4-ethylsulfonylaniline
CID 106891277
5-chloro-2-ethoxy-4-methoxybenzenesulfonamide
CID 23285648
1-(2-chloroethylsulfonyl)-3-ethoxybenzene
CID 59921489
4,5-dichloro-2-(3-ethoxypropoxy)aniline
CID 107497934
4-chloro-3-(3-ethoxypropylsulfonyl)aniline
CID 81200920
N-(4-amino-2-chloro-5-ethoxyphenyl)benzamide
CID 23464367
2-amino-N-(3-chloro-4-ethoxyphenyl)benzenesulfonamide
CID 61125908
4-ethoxy-2-(2-fluoroethylsulfonyl)aniline
CID 81176417

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline?
The IUPAC name of 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline (CID 57096685) is 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline.
What is the SMILES notation for 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline?
The canonical SMILES for 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline is CCOc1cc(S(=O)(=O)CCCl)c(Cl)cc1N.
What is the InChIKey of 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline?
The InChIKey is FQEVGGUTBWKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO3S/c1-2-16-9-6-10(7(12)5-8(9)13)17(14,15)4-3-11/h5-6H,2-4,13H2,1H3.
What are the key properties of 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline?
5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline has a molecular weight of 298.19 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-chloroethylsulfonyl)-2-ethoxyaniline is sourced from PubChem (CID 57096685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).