N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

C13H18ClF2NOS — CID 121432530

IUPACN-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc(F)c(CCl)cc1F
InChIInChI=1S/C13H18ClF2NOS/c1-8(17-19(18)13(2,3)4)10-6-11(15)9(7-14)5-12(10)16/h5-6,8,17H,7H2,1-4H3
InChIKeyZPDAETRRFHKBRC-UHFFFAOYSA-N
MW309.81 g/mol
LogP3.82
Rot. Bonds4

About N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide

N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 121432530) has the molecular formula C13H18ClF2NOS and a molecular weight of 309.81 g/mol. Its IUPAC name is N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID121432530
Molecular FormulaC13H18ClF2NOS
Molecular Weight309.81 g/mol
Exact Mass309.08
IUPAC NameN-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(NS(=O)C(C)(C)C)c1cc(F)c(CCl)cc1F
InChIInChI=1S/C13H18ClF2NOS/c1-8(17-19(18)13(2,3)4)10-6-11(15)9(7-14)5-12(10)16/h5-6,8,17H,7H2,1-4H3
InChIKeyZPDAETRRFHKBRC-UHFFFAOYSA-N
XLogP3.82
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.81
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(2,5-difluoro-4-propan-2-ylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 130273068
(R)-N-[(1S)-1-(4-bromo-2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 90347558
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
N-[(1S)-1-[2,5-difluoro-4-(4-methylimidazol-1-yl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 90415655
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570
(S)-N-[(1R)-1-(5-cyclopropyl-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 170942635
N-[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 89479061
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
(R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 118230707

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide (CID 121432530) is N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is CC(NS(=O)C(C)(C)C)c1cc(F)c(CCl)cc1F.
What is the InChIKey of N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is ZPDAETRRFHKBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NOS/c1-8(17-19(18)13(2,3)4)10-6-11(15)9(7-14)5-12(10)16/h5-6,8,17H,7H2,1-4H3.
What are the key properties of N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide?
N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 309.81 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(chloromethyl)-2,5-difluorophenyl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 121432530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).