(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide

C13H19F2NOS — CID 129130094

IUPAC(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
SMILESCCC(N[S@@](=O)C(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NOS/c1-5-12(16-18(17)13(2,3)4)10-7-6-9(14)8-11(10)15/h6-8,12,16H,5H2,1-4H3/t12?,18-/m0/s1
InChIKeyXNKYWYWJAANSSI-ZJFPTPTDSA-N
MW275.36 g/mol
LogP3.47
Rot. Bonds4

About (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide

(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide (PubChem CID 129130094) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
PubChem CID129130094
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
SMILESCCC(N[S@@](=O)C(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NOS/c1-5-12(16-18(17)13(2,3)4)10-7-6-9(14)8-11(10)15/h6-8,12,16H,5H2,1-4H3/t12?,18-/m0/s1
InChIKeyXNKYWYWJAANSSI-ZJFPTPTDSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(R)-N-[(1R)-1-(2-fluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 99646735
N-[(1S)-1-(5-fluoro-2-pyridinyl)propyl]-2-methylpropane-2-sulfinamide
CID 142702173
1-(2,4-difluorophenyl)-N-propan-2-ylpropan-1-amine
CID 115641478
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
(1R)-1-(2,4-difluorophenyl)-N-(2,2,2-trifluoroethylsulfamoyl)propan-1-amine
CID 124628456
(R)-N-[(1S)-2-cyano-1-(5-fluoro-2-hydroxyphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 135201901
2-amino-N-[1-(2,4-difluorophenyl)propyl]acetamide
CID 119330686
1-(2,4-difluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 43484135
2-amino-N-[1-(2,4-difluorophenyl)propyl]-2-methylpentanamide;hydrochloride
CID 119796320
3-amino-N-[1-(2,4-difluorophenyl)propyl]propanamide
CID 119330684
N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane
CID 144693188
N-[(1S)-1-(2-bromo-4-fluorophenyl)-3-(1,3-dioxan-2-yl)propyl]-2-methylpropane-2-sulfinamide
CID 171586763

Frequently Asked Questions

What is the IUPAC name of (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide (CID 129130094) is (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide is CCC(N[S@@](=O)C(C)(C)C)c1ccc(F)cc1F.
What is the InChIKey of (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is XNKYWYWJAANSSI-ZJFPTPTDSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-5-12(16-18(17)13(2,3)4)10-7-6-9(14)8-11(10)15/h6-8,12,16H,5H2,1-4H3/t12?,18-/m0/s1.
What are the key properties of (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide?
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 275.36 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 129130094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).