N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide

C12H17ClN2O4S2 — CID 63660648

IUPACN-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1N)S(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H17ClN2O4S2/c1-8(20(17)5-6-21(2,18)19)12(16)15-11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyYECXSCNMFVTJBN-UHFFFAOYSA-N
MW352.87 g/mol
LogP1.04
Rot. Bonds6

About N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide

N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide (PubChem CID 63660648) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide.

Molecular Properties

Compound NameN-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
PubChem CID63660648
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC NameN-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1N)S(=O)CCS(C)(=O)=O
InChIInChI=1S/C12H17ClN2O4S2/c1-8(20(17)5-6-21(2,18)19)12(16)15-11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16)
InChIKeyYECXSCNMFVTJBN-UHFFFAOYSA-N
XLogP1.04
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-2-fluorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide
CID 63659415
N-(2-amino-5-chlorophenyl)-2-propylsulfinylpropanamide
CID 61304437
N-(2-amino-5-chlorophenyl)-2-ethylsulfinylpropanamide
CID 61303642
N-(2-amino-4-chlorophenyl)-4-(3-methylbutan-2-ylsulfinyl)butanamide
CID 107753724
N-(2-amino-4-fluorophenyl)-2-pentylsulfinylpropanamide
CID 107753615
N-(2-amino-4-chlorophenyl)-2-(3-methylbutylsulfinyl)acetamide
CID 107753902
5-chloro-2-(2-methylsulfonylethylsulfinyl)aniline
CID 81175460
N-(2-amino-4-chlorophenyl)-2-[(2-amino-2-oxoethyl)-methylamino]propanamide
CID 43373834
N-(2-aminophenyl)-2-butylsulfinylpropanamide
CID 61287849
N-(2-amino-4-chlorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylpropanamide
CID 66103984
N-(2-amino-4-chlorophenyl)-2-morpholin-4-ylpropanamide
CID 16779290
N-(2-amino-4-chlorophenyl)-2-[methyl(3-methylbutyl)amino]propanamide
CID 61425953

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
The IUPAC name of N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide (CID 63660648) is N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide.
What is the SMILES notation for N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
The canonical SMILES for N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide is CC(C(=O)Nc1ccc(Cl)cc1N)S(=O)CCS(C)(=O)=O.
What is the InChIKey of N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
The InChIKey is YECXSCNMFVTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-8(20(17)5-6-21(2,18)19)12(16)15-11-4-3-9(13)7-10(11)14/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,16).
What are the key properties of N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide?
N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide has a molecular weight of 352.87 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chlorophenyl)-2-(2-methylsulfonylethylsulfinyl)propanamide is sourced from PubChem (CID 63660648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).