2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide

C11H15IN2O3S — CID 43124627

IUPAC2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C11H15IN2O3S/c1-18(16,17)6-5-10(13)11(15)14-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3,(H,14,15)
InChIKeyLFOZXDKPBKQCSB-UHFFFAOYSA-N
MW382.22 g/mol
LogP0.99
Rot. Bonds5

About 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide

2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide (PubChem CID 43124627) has the molecular formula C11H15IN2O3S and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
PubChem CID43124627
Molecular FormulaC11H15IN2O3S
Molecular Weight382.22 g/mol
Exact Mass381.98
IUPAC Name2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cccc(I)c1
InChIInChI=1S/C11H15IN2O3S/c1-18(16,17)6-5-10(13)11(15)14-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3,(H,14,15)
InChIKeyLFOZXDKPBKQCSB-UHFFFAOYSA-N
XLogP0.99
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-methoxyphenyl)-4-methylsulfonylbutanamide
CID 24711240
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
(2S)-2-amino-N-(3-iodophenyl)propanamide
CID 28882940
2-amino-N-(2-chloro-4-iodophenyl)-4-methylsulfonylbutanamide
CID 43713313
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
CID 119957581
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-N-(3-iodophenyl)-3-phenylpropanamide
CID 43124635
2-amino-N-(3-fluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 24699608
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
2-amino-4-methylsulfonyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 43620690
2-amino-N-[3-(cyclohexyloxymethyl)phenyl]-4-methylsulfonylbutanamide;hydrochloride
CID 119957019

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide (CID 43124627) is 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide is CS(=O)(=O)CCC(N)C(=O)Nc1cccc(I)c1.
What is the InChIKey of 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide?
The InChIKey is LFOZXDKPBKQCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O3S/c1-18(16,17)6-5-10(13)11(15)14-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide?
2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide has a molecular weight of 382.22 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-iodophenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 43124627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).