3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C13H19ClN2O2S — CID 61112529

IUPAC3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2S/c1-5-16(8-9(2)3)19(17,18)11-6-12(14)10(4)13(15)7-11/h6-7H,2,5,8,15H2,1,3-4H3
InChIKeyGUKCBJLAOQEPAY-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.82
Rot. Bonds5

About 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 61112529) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID61112529
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(CC)S(=O)(=O)c1cc(N)c(C)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2S/c1-5-16(8-9(2)3)19(17,18)11-6-12(14)10(4)13(15)7-11/h6-7H,2,5,8,15H2,1,3-4H3
InChIKeyGUKCBJLAOQEPAY-UHFFFAOYSA-N
XLogP2.82
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.82
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

3-amino-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112335
3-amino-5-chloro-N-(2-cyanopropyl)-N-ethyl-4-methylbenzenesulfonamide
CID 61139914
4-amino-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 43119905
2-chloro-4-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzoic acid
CID 104654355
2-amino-N-ethyl-4,5-dimethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61112904
2-amino-4-chloro-N-ethyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 61113089
3-amino-N-butan-2-yl-5-chloro-N-ethyl-4-methylbenzenesulfonamide
CID 43274192
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 43587581
4-amino-3-chloro-N,N-diethyl-5-methylbenzenesulfonamide
CID 57295834
dimethyl 5-[ethyl(2-methylprop-2-enyl)sulfamoyl]benzene-1,3-dicarboxylate
CID 31481427
N-ethyl-4-fluoro-3-methyl-5-(methylaminomethyl)-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 81427608
2-[(3-amino-4,5-dimethylphenyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 61114656

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 61112529) is 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(CC)S(=O)(=O)c1cc(N)c(C)c(Cl)c1.
What is the InChIKey of 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is GUKCBJLAOQEPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-5-16(8-9(2)3)19(17,18)11-6-12(14)10(4)13(15)7-11/h6-7H,2,5,8,15H2,1,3-4H3.
What are the key properties of 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 302.83 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-ethyl-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 61112529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).