N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide

C12H14F2N2O3S — CID 90513243

IUPACN-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2ccc(F)cc2F)C1
InChIInChI=1S/C12H14F2N2O3S/c1-20(18,19)16-6-9(7-16)12(17)15-5-8-2-3-10(13)4-11(8)14/h2-4,9H,5-7H2,1H3,(H,15,17)
InChIKeySKIGIQSHBNKVLF-UHFFFAOYSA-N
MW304.32 g/mol
LogP0.47
Rot. Bonds4

About N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide

N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 90513243) has the molecular formula C12H14F2N2O3S and a molecular weight of 304.32 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide
PubChem CID90513243
Molecular FormulaC12H14F2N2O3S
Molecular Weight304.32 g/mol
Exact Mass304.07
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCc2ccc(F)cc2F)C1
InChIInChI=1S/C12H14F2N2O3S/c1-20(18,19)16-6-9(7-16)12(17)15-5-8-2-3-10(13)4-11(8)14/h2-4,9H,5-7H2,1H3,(H,15,17)
InChIKeySKIGIQSHBNKVLF-UHFFFAOYSA-N
XLogP0.47
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorobenzyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 5123394
3-acetamido-N-[(4-fluorophenyl)methyl]propanamide
CID 2105511
1-(ethylsulfonyl)-N-(4-fluorobenzyl)piperidine-4-carboxamide
CID 3237090
N-(3-aminopropyl)-2-[benzyl(methylsulfonyl)amino]propanamide
CID 45488700
N-benzyl-1-methanesulfonylpiperidine-4-carboxamide
CID 774756
N-(4-methylbenzyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3242642
N-(4-fluorobenzyl)-1-(methylsulfonyl)piperidine-3-carboxamide
CID 3241926
N-[(4-fluorophenyl)methyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 3319672
N-[(4-fluorophenyl)methyl]-3-[2-(4-methylphenyl)ethenesulfonamido]propanamide
CID 16308596
N-[(2-fluorophenyl)methyl]-3-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]propanamide
CID 9374893
N-((2,4-difluorophenyl)methyl)-2-methylpropanamide
CID 60739318
2-[(4-Fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 2990079

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide (CID 90513243) is N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)NCc2ccc(F)cc2F)C1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is SKIGIQSHBNKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3S/c1-20(18,19)16-6-9(7-16)12(17)15-5-8-2-3-10(13)4-11(8)14/h2-4,9H,5-7H2,1H3,(H,15,17).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide?
N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 304.32 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 90513243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).