2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide

C13H19ClN2O2S — CID 81186246

IUPAC2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide
SMILESCCCCNC(=O)C(C)S(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-3-4-8-16-13(17)9(2)19(18)12-10(14)6-5-7-11(12)15/h5-7,9H,3-4,8,15H2,1-2H3,(H,16,17)
InChIKeyRBPXGVPEANTSKW-UHFFFAOYSA-N
MW302.83 g/mol
LogP2.33
Rot. Bonds6

About 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide

2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide (PubChem CID 81186246) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide.

Molecular Properties

Compound Name2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide
PubChem CID81186246
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide
SMILESCCCCNC(=O)C(C)S(=O)c1c(N)cccc1Cl
InChIInChI=1S/C13H19ClN2O2S/c1-3-4-8-16-13(17)9(2)19(18)12-10(14)6-5-7-11(12)15/h5-7,9H,3-4,8,15H2,1-2H3,(H,16,17)
InChIKeyRBPXGVPEANTSKW-UHFFFAOYSA-N
XLogP2.33
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-6-chlorophenyl)sulfinyl-N-(2-methoxyethyl)propanamide
CID 81185588
2-(2-amino-6-chlorophenyl)sulfinyl-N-propan-2-ylpropanamide
CID 81184113
2-(2-aminophenyl)sulfinyl-N-butylpropanamide
CID 61366897
2-(5-amino-2-chlorophenyl)sulfinyl-N-pentylpropanamide
CID 81201509
[1-(butylamino)-1-oxopropan-2-yl] 3-amino-2-chlorobenzoate
CID 115936129
3-chloro-2-propylsulfinylaniline
CID 81185466
2-(2-amino-6-chlorophenyl)sulfinyl-N-(3-methoxypropyl)acetamide
CID 81185351
2-(4-amino-3-fluorophenyl)sulfinyl-N-pentylpropanamide
CID 81190422
[2-(butylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63663469
3-chloro-2-(2-ethylhexylsulfinyl)aniline
CID 81185827
3-chloro-2-(2-methylpropylsulfinyl)aniline
CID 81184949
2-[2-(aminomethyl)-3-chlorophenoxy]-N-butylpropanamide
CID 114318420

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide?
The IUPAC name of 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide (CID 81186246) is 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide.
What is the SMILES notation for 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide?
The canonical SMILES for 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide is CCCCNC(=O)C(C)S(=O)c1c(N)cccc1Cl.
What is the InChIKey of 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide?
The InChIKey is RBPXGVPEANTSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-3-4-8-16-13(17)9(2)19(18)12-10(14)6-5-7-11(12)15/h5-7,9H,3-4,8,15H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide?
2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide has a molecular weight of 302.83 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-chlorophenyl)sulfinyl-N-butylpropanamide is sourced from PubChem (CID 81186246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).