2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide

C12H17ClN2O2S — CID 81174970

IUPAC2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O2S/c1-3-8(2)15-12(16)7-18(17)11-5-4-9(13)6-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyOHQQHBKXTVQGNF-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.94
Rot. Bonds5

About 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide

2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide (PubChem CID 81174970) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide
PubChem CID81174970
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide
SMILESCCC(C)NC(=O)CS(=O)c1ccc(Cl)cc1N
InChIInChI=1S/C12H17ClN2O2S/c1-3-8(2)15-12(16)7-18(17)11-5-4-9(13)6-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyOHQQHBKXTVQGNF-UHFFFAOYSA-N
XLogP1.94
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-chlorophenyl)sulfinyl-N-(2-methylbutan-2-yl)acetamide
CID 81175808
2-(2-amino-4-methylphenyl)sulfinyl-N-pentan-2-ylacetamide
CID 81180529
2-(2-amino-4-chlorophenyl)sulfinylacetamide
CID 81176063
2-(2-amino-4-chlorophenyl)sulfinyl-N-(2-methylphenyl)acetamide
CID 81176455
2-(2-amino-5-chlorophenyl)sulfinyl-N-butan-2-ylpropanamide
CID 81180397
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
3-(2-amino-4-chlorophenyl)sulfinyl-N-ethylpropanamide
CID 81175579
2-(4-amino-2-fluorophenyl)sulfinyl-N-pentan-2-ylacetamide
CID 81191932
2-(2-amino-5-chlorophenyl)sulfinyl-N-methylacetamide
CID 81180842
5-chloro-2-propylsulfinylaniline
CID 81175936
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7471728
2-(2-amino-5-chlorophenoxy)-N-butan-2-ylpropanamide
CID 62304828

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide?
The IUPAC name of 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide (CID 81174970) is 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide.
What is the SMILES notation for 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide?
The canonical SMILES for 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide is CCC(C)NC(=O)CS(=O)c1ccc(Cl)cc1N.
What is the InChIKey of 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide?
The InChIKey is OHQQHBKXTVQGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-3-8(2)15-12(16)7-18(17)11-5-4-9(13)6-10(11)14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide?
2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide has a molecular weight of 288.80 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-chlorophenyl)sulfinyl-N-butan-2-ylacetamide is sourced from PubChem (CID 81174970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).