(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide

C18H24ClF5N2OS — CID 162520872

IUPAC(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CC(C)(C(N[S@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F
InChIInChI=1S/C18H24ClF5N2OS/c1-10(18(22,23)24)26-8-17(5,9-26)15(25-28(27)16(2,3)4)11-6-7-12(20)13(19)14(11)21/h6-7,10,15,25H,8-9H2,1-5H3/t10?,15?,28-/m1/s1
InChIKeyWAWXKLZWOFLCKH-YJLXLVHYSA-N
MW446.91 g/mol
LogP4.98
Rot. Bonds5

About (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide

(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 162520872) has the molecular formula C18H24ClF5N2OS and a molecular weight of 446.91 g/mol. Its IUPAC name is (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID162520872
Molecular FormulaC18H24ClF5N2OS
Molecular Weight446.91 g/mol
Exact Mass446.12
IUPAC Name(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CC(C)(C(N[S@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F
InChIInChI=1S/C18H24ClF5N2OS/c1-10(18(22,23)24)26-8-17(5,9-26)15(25-28(27)16(2,3)4)11-6-7-12(20)13(19)14(11)21/h6-7,10,15,25H,8-9H2,1-5H3/t10?,15?,28-/m1/s1
InChIKeyWAWXKLZWOFLCKH-YJLXLVHYSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(R)-N-[1-(3-chloro-2,4-difluorophenyl)-2-[4-(trifluoromethyl)cyclohexyl]ethyl]-2-methylpropane-2-sulfinamide
CID 167527880
(R)-N-[1-(2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 172536184
(R)-N-[(1R)-1-(4-bromo-2-chloro-3-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163603996
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
CID 166114990
(S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 11565570
N-[(1S)-1-[2-fluoro-4-(1-methylcyclopropyl)phenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 89479061
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 138690058
N-[(S)-(5-chloro-2-fluorophenyl)-(4-fluoro-1-hydroxycyclohexyl)methyl]-2-methylpropane-2-sulfinamide
CID 121281121
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
N-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 121362441
N-[(1S)-1-(2-chloro-6-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 134585706
N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide (CID 162520872) is (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide is CC(N1CC(C)(C(N[S@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2F)C1)C(F)(F)F.
What is the InChIKey of (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is WAWXKLZWOFLCKH-YJLXLVHYSA-N. The full InChI is InChI=1S/C18H24ClF5N2OS/c1-10(18(22,23)24)26-8-17(5,9-26)15(25-28(27)16(2,3)4)11-6-7-12(20)13(19)14(11)21/h6-7,10,15,25H,8-9H2,1-5H3/t10?,15?,28-/m1/s1.
What are the key properties of (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 446.91 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(3-chloro-2,4-difluorophenyl)-[3-methyl-1-(1,1,1-trifluoropropan-2-yl)azetidin-3-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 162520872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).