N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

C14H17F2N3O4S — CID 113157684

IUPACN-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2N3O4S/c1-24(22,23)19(11-2-3-12(15)13(16)8-11)9-14(21)18-6-4-17(10-20)5-7-18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyJLDZYOAWVBRFKG-UHFFFAOYSA-N
MW361.37 g/mol
LogP0.03
Rot. Bonds5

About N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide

N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 113157684) has the molecular formula C14H17F2N3O4S and a molecular weight of 361.37 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
PubChem CID113157684
Molecular FormulaC14H17F2N3O4S
Molecular Weight361.37 g/mol
Exact Mass361.09
IUPAC NameN-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H17F2N3O4S/c1-24(22,23)19(11-2-3-12(15)13(16)8-11)9-14(21)18-6-4-17(10-20)5-7-18/h2-3,8,10H,4-7,9H2,1H3
InChIKeyJLDZYOAWVBRFKG-UHFFFAOYSA-N
XLogP0.03
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-cyanophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113157359
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(3,4-difluorophenyl)methanesulfonamide
CID 6500027
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)methanesulfonamide
CID 30272318
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321162
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
CID 126414076
N-(2,6-difluorophenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147118
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)methanesulfonamide
CID 113157747
N-(3,4-difluorophenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53287648
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide (CID 113157684) is N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is JLDZYOAWVBRFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O4S/c1-24(22,23)19(11-2-3-12(15)13(16)8-11)9-14(21)18-6-4-17(10-20)5-7-18/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide?
N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 361.37 g/mol, XLogP of 0.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 113157684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).