3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide

C11H13Cl2NO3S — CID 21205262

IUPAC3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)C(Cl)Cl)cc1
InChIInChI=1S/C11H13Cl2NO3S/c1-8-2-4-9(5-3-8)14-10(15)6-7-18(16,17)11(12)13/h2-5,11H,6-7H2,1H3,(H,14,15)
InChIKeyFAEMGYBMHJROGE-UHFFFAOYSA-N
MW310.20 g/mol
LogP2.50
Rot. Bonds5

About 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide

3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide (PubChem CID 21205262) has the molecular formula C11H13Cl2NO3S and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide
PubChem CID21205262
Molecular FormulaC11H13Cl2NO3S
Molecular Weight310.20 g/mol
Exact Mass309.00
IUPAC Name3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)CCS(=O)(=O)C(Cl)Cl)cc1
InChIInChI=1S/C11H13Cl2NO3S/c1-8-2-4-9(5-3-8)14-10(15)6-7-18(16,17)11(12)13/h2-5,11H,6-7H2,1H3,(H,14,15)
InChIKeyFAEMGYBMHJROGE-UHFFFAOYSA-N
XLogP2.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)sulfonyl-N-(4-propan-2-ylphenyl)propanamide
CID 8961396
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
(2R)-2-chloro-N-[3-(4-methylanilino)-3-oxopropyl]propanamide
CID 40803222
N-(4-methylphenyl)pentanamide
CID 3662375
N,3-bis(4-methylphenyl)propanamide
CID 19220434
3-amino-N-(4-methylphenyl)propanamide;hydrochloride
CID 15558174
N-[4-(difluoromethylsulfanyl)phenyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 8701315
3-chloro-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 94830981
ethane;N-(4-methylphenyl)butanamide;molecular hydrogen
CID 155712374
1-methyl-4-(4-sulfonatosulfanylbutanoylamino)benzene
CID 3564180
4-(methylamino)-N-(4-methylphenyl)butanamide
CID 60842217
N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353

Frequently Asked Questions

What is the IUPAC name of 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide?
The IUPAC name of 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide (CID 21205262) is 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide?
The canonical SMILES for 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)CCS(=O)(=O)C(Cl)Cl)cc1.
What is the InChIKey of 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide?
The InChIKey is FAEMGYBMHJROGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO3S/c1-8-2-4-9(5-3-8)14-10(15)6-7-18(16,17)11(12)13/h2-5,11H,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide?
3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide has a molecular weight of 310.20 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dichloromethylsulfonyl)-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 21205262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).