2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide

C12H17ClN2O2S — CID 114232500

IUPAC2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CS(=O)Cc1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-8(2)15-12(16)7-18(17)6-9-3-4-10(14)5-11(9)13/h3-5,8H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyRUYMJOOPQUPQHY-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.70
Rot. Bonds5

About 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide

2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide (PubChem CID 114232500) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide
PubChem CID114232500
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CS(=O)Cc1ccc(N)cc1Cl
InChIInChI=1S/C12H17ClN2O2S/c1-8(2)15-12(16)7-18(17)6-9-3-4-10(14)5-11(9)13/h3-5,8H,6-7,14H2,1-2H3,(H,15,16)
InChIKeyRUYMJOOPQUPQHY-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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

3-(5-amino-2-chlorophenyl)-N-propan-2-ylpropanamide
CID 172652013
3-(4-amino-2-chlorophenyl)sulfanyl-N-propan-2-ylpropanamide
CID 62626603
2-(4-amino-2-bromophenyl)sulfinyl-N-propan-2-ylacetamide
CID 82833724
N-(4-amino-2-chlorophenyl)-2-(3-methylbutylsulfinyl)acetamide
CID 107753895
methyl (2S)-2-amino-3-(4-amino-2-chlorophenyl)propanoate
CID 171238434
4-amino-2-chloro-N-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 61139557
3-chloro-4-(oxolan-2-ylmethylsulfinylmethyl)aniline
CID 106495246
4-(2-aminopropylsulfinylmethyl)-3-chlorobenzamide
CID 102670778
N-cycloheptyl-2-[(S)-(2,4-dichlorophenyl)methylsulfinyl]acetamide
CID 39991988
N-(4-amino-2,6-dichlorophenyl)-2-(2-methylpropylsulfinyl)acetamide
CID 61286801
2-[(5-amino-2-chlorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 43567646
2-[(2,4-dichlorophenyl)methylsulfinyl]acetic acid
CID 60982109

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide (CID 114232500) is 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CS(=O)Cc1ccc(N)cc1Cl.
What is the InChIKey of 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide?
The InChIKey is RUYMJOOPQUPQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-8(2)15-12(16)7-18(17)6-9-3-4-10(14)5-11(9)13/h3-5,8H,6-7,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide?
2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide has a molecular weight of 288.80 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 114232500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).