N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide

C12H14ClF2NO3S — CID 136538213

IUPACN-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NCc1cc(F)c(Cl)cc1F)S(C)(=O)=O
InChIInChI=1S/C12H14ClF2NO3S/c1-12(2,20(3,18)19)11(17)16-6-7-4-10(15)8(13)5-9(7)14/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyUOZFTJUYWIRCLJ-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.06
Rot. Bonds4

About N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide

N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide (PubChem CID 136538213) has the molecular formula C12H14ClF2NO3S and a molecular weight of 325.76 g/mol. Its IUPAC name is N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide
PubChem CID136538213
Molecular FormulaC12H14ClF2NO3S
Molecular Weight325.76 g/mol
Exact Mass325.04
IUPAC NameN-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide
SMILESCC(C)(C(=O)NCc1cc(F)c(Cl)cc1F)S(C)(=O)=O
InChIInChI=1S/C12H14ClF2NO3S/c1-12(2,20(3,18)19)11(17)16-6-7-4-10(15)8(13)5-9(7)14/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyUOZFTJUYWIRCLJ-UHFFFAOYSA-N
XLogP2.06
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-5-fluoro-4-methylphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190282
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
tert-butyl N-[2-chloro-4-fluoro-5-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]carbamate
CID 90065783
1-[(4-chloro-2,5-difluorophenyl)methyl]-3-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]urea
CID 146140533
N-[(2,5-difluoro-4-methoxyphenyl)methyl]-2,2,2-trifluoroacetamide
CID 115190275
(2R)-2-N-[(4-chloro-2,5-difluorophenyl)methyl]propane-1,2-diamine
CID 104867950
N-[[5-[[[amino-(4-chlorophenyl)carbamoyl]amino]methyl]-4-chloro-2-fluorophenyl]methyl]-3-hydroxy-2,2-dimethylpropanamide
CID 123314832
3-amino-N-[(2,5-difluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266703
N-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]hydroxylamine
CID 117346067
1-(5-chloro-2,4-difluorophenyl)-N-methylmethanamine
CID 70310877
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-2-methylsulfonylpropanamide
CID 115364914
(3S)-1-acetyl-N-[(4-chloro-2,5-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 129485409

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide?
The IUPAC name of N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide (CID 136538213) is N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide.
What is the SMILES notation for N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide?
The canonical SMILES for N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide is CC(C)(C(=O)NCc1cc(F)c(Cl)cc1F)S(C)(=O)=O.
What is the InChIKey of N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide?
The InChIKey is UOZFTJUYWIRCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF2NO3S/c1-12(2,20(3,18)19)11(17)16-6-7-4-10(15)8(13)5-9(7)14/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide?
N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide has a molecular weight of 325.76 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2,5-difluorophenyl)methyl]-2-methyl-2-methylsulfonylpropanamide is sourced from PubChem (CID 136538213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).