2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide

C11H13Cl3N2O3S — CID 43097188

IUPAC2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3N2O3S/c1-20(18,19)3-2-9(15)11(17)16-10-5-7(13)6(12)4-8(10)14/h4-5,9H,2-3,15H2,1H3,(H,16,17)
InChIKeyCQGADRYZNDQUEO-UHFFFAOYSA-N
MW359.66 g/mol
LogP2.35
Rot. Bonds5

About 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide

2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide (PubChem CID 43097188) has the molecular formula C11H13Cl3N2O3S and a molecular weight of 359.66 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide
PubChem CID43097188
Molecular FormulaC11H13Cl3N2O3S
Molecular Weight359.66 g/mol
Exact Mass357.97
IUPAC Name2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide
SMILESCS(=O)(=O)CCC(N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H13Cl3N2O3S/c1-20(18,19)3-2-9(15)11(17)16-10-5-7(13)6(12)4-8(10)14/h4-5,9H,2-3,15H2,1H3,(H,16,17)
InChIKeyCQGADRYZNDQUEO-UHFFFAOYSA-N
XLogP2.35
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.66
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2-chloro-5-fluorophenyl)-4-methylsulfonylbutanamide
CID 103827501
2-amino-N-(2-chloro-4-iodophenyl)-4-methylsulfonylbutanamide
CID 43713313
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
2-amino-N-(3,5-dimethylphenyl)-4-methylsulfonylbutanamide
CID 24702867
2-amino-N-(2,5-difluoro-4-methylphenyl)-4-methylsulfonylbutanamide
CID 103586036
N-(4-acetamidophenyl)-2-amino-4-methylsulfonylbutanamide
CID 43109034
2-amino-N-(5-bromo-2-methylphenyl)-4-methylsulfonylbutanamide
CID 43712537
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-4-methylsulfonylbutanamide
CID 61249265
2-amino-N-(4-chloro-2-pyridinyl)-4-methylsulfonylbutanamide
CID 114052256
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
(2R)-2-amino-3,3-dimethyl-N-(2,4,5-trichlorophenyl)butanamide
CID 103928303
2-amino-N-[2-chloro-5-(methanesulfonamido)phenyl]pentanamide
CID 43706825

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide?
The IUPAC name of 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide (CID 43097188) is 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide.
What is the SMILES notation for 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide?
The canonical SMILES for 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide is CS(=O)(=O)CCC(N)C(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide?
The InChIKey is CQGADRYZNDQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl3N2O3S/c1-20(18,19)3-2-9(15)11(17)16-10-5-7(13)6(12)4-8(10)14/h4-5,9H,2-3,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide?
2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide has a molecular weight of 359.66 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-N-(2,4,5-trichlorophenyl)butanamide is sourced from PubChem (CID 43097188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).