3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide

C13H20N2O2S — CID 81190771

IUPAC3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N)cc1S(=O)CCC(=O)NC(C)C
InChIInChI=1S/C13H20N2O2S/c1-9(2)15-13(16)6-7-18(17)12-8-11(14)5-4-10(12)3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyZGOKYPZLUNVGOS-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.60
Rot. Bonds5

About 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide

3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide (PubChem CID 81190771) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide
PubChem CID81190771
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide
SMILESCc1ccc(N)cc1S(=O)CCC(=O)NC(C)C
InChIInChI=1S/C13H20N2O2S/c1-9(2)15-13(16)6-7-18(17)12-8-11(14)5-4-10(12)3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyZGOKYPZLUNVGOS-UHFFFAOYSA-N
XLogP1.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide?
The IUPAC name of 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide (CID 81190771) is 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide is Cc1ccc(N)cc1S(=O)CCC(=O)NC(C)C.
What is the InChIKey of 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide?
The InChIKey is ZGOKYPZLUNVGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-9(2)15-13(16)6-7-18(17)12-8-11(14)5-4-10(12)3/h4-5,8-9H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide?
3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide has a molecular weight of 268.38 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-2-methylphenyl)sulfinyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 81190771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).