(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide

C20H27ClFN3O2S — CID 131741291

IUPAC(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ccc(N(C)C)nc2)c1F
InChIInChI=1S/C20H27ClFN3O2S/c1-7-16(24-28(26)20(2,3)4)14-9-10-15(21)19(18(14)22)27-13-8-11-17(23-12-13)25(5)6/h8-12,16,24H,7H2,1-6H3/t16-,28-/m1/s1
InChIKeyLBISWFAGVZMKMM-WVDZOPJMSA-N
MW427.97 g/mol
LogP5.24
Rot. Bonds7

About (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide (PubChem CID 131741291) has the molecular formula C20H27ClFN3O2S and a molecular weight of 427.97 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
PubChem CID131741291
Molecular FormulaC20H27ClFN3O2S
Molecular Weight427.97 g/mol
Exact Mass427.15
IUPAC Name(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
SMILESCC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ccc(N(C)C)nc2)c1F
InChIInChI=1S/C20H27ClFN3O2S/c1-7-16(24-28(26)20(2,3)4)14-9-10-15(21)19(18(14)22)27-13-8-11-17(23-12-13)25(5)6/h8-12,16,24H,7H2,1-6H3/t16-,28-/m1/s1
InChIKeyLBISWFAGVZMKMM-WVDZOPJMSA-N
XLogP5.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-N-[(1R)-1-[3-(5-aminopyrimidin-2-yl)oxy-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741287
(R)-N-[(1R)-1-[4-chloro-2-fluoro-3-[4-(hydroxyiminomethyl)phenoxy]phenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741265
(R)-N-[(1R)-1-[3-[(5-amino-1,3-benzothiazol-2-yl)oxy]-4-chloro-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide
CID 131741290
tert-butyl N-[(1R)-1-[4-chloro-2-fluoro-3-(4-fluorophenoxy)phenyl]propyl]carbamate
CID 141369791
5-[3-[(1R)-1-aminopropyl]-6-chloro-2-fluorophenoxy]-N-methylpyridin-2-amine;molecular hydrogen
CID 158976164
5-(aminomethyl)-N-[(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propyl]pyrimidin-2-amine
CID 71556597
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 129130094
N-[(1S)-1-(5-fluoro-2-pyridinyl)propyl]-2-methylpropane-2-sulfinamide
CID 142702173
N-[1-(2,4-difluoro-3-phenoxyphenyl)-2-nitroethyl]-2-methylpropane-2-sulfinamide
CID 131741215
N-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 172524574
2-methyl-N-[1-(4-propoxyphenyl)propyl]propane-2-sulfinamide
CID 69247044
(S)-2-methyl-N-[(1R)-1-(6-methyl-3-pyridinyl)propyl]propane-2-sulfinamide
CID 67521466

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide (CID 131741291) is (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide is CC[C@@H](N[S@](=O)C(C)(C)C)c1ccc(Cl)c(Oc2ccc(N(C)C)nc2)c1F.
What is the InChIKey of (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LBISWFAGVZMKMM-WVDZOPJMSA-N. The full InChI is InChI=1S/C20H27ClFN3O2S/c1-7-16(24-28(26)20(2,3)4)14-9-10-15(21)19(18(14)22)27-13-8-11-17(23-12-13)25(5)6/h8-12,16,24H,7H2,1-6H3/t16-,28-/m1/s1.
What are the key properties of (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide has a molecular weight of 427.97 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1R)-1-[4-chloro-3-[[6-(dimethylamino)-3-pyridinyl]oxy]-2-fluorophenyl]propyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 131741291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).