2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C12H17ClN2O2S — CID 61113089

IUPAC2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O2S/c1-4-15(8-9(2)3)18(16,17)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8,14H2,1,3H3
InChIKeyMLRSROVYYDXSRX-UHFFFAOYSA-N
MW288.80 g/mol
LogP2.51
Rot. Bonds5

About 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide

2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 61113089) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID61113089
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O2S/c1-4-15(8-9(2)3)18(16,17)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8,14H2,1,3H3
InChIKeyMLRSROVYYDXSRX-UHFFFAOYSA-N
XLogP2.51
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103100989
methyl 2-[(2-amino-4-chlorophenyl)sulfonyl-ethylamino]acetate
CID 54998458
2-amino-N-ethyl-4,5-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112904
methyl 3-amino-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoate
CID 61113088
2-amino-4-chloro-N-ethyl-N-(2-ethylbutyl)benzenesulfonamide
CID 43587327
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]acetamide
CID 103101046
N-ethyl-2-fluoro-4-(hydroxymethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 79186950
3-amino-N,2,5-triethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 107405917
3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112529
3-amino-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112335
2-[(2-amino-5-chlorophenyl)sulfonyl-ethylamino]-N-methylacetamide
CID 54888765

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 61113089) is 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(CC)S(=O)(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is MLRSROVYYDXSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-4-15(8-9(2)3)18(16,17)12-6-5-10(13)7-11(12)14/h5-7H,2,4,8,14H2,1,3H3.
What are the key properties of 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 288.80 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 61113089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).