(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide

C19H27ClF4N2OS — CID 166114990

IUPAC(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CCC(C(N[S@@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H27ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13,17,25H,7-10H2,1-4H3/t12?,17?,28-/m0/s1
InChIKeyRKNBUQKYSUSHQB-JQEICTHESA-N
MW442.95 g/mol
LogP5.23
Rot. Bonds5

About (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 166114990) has the molecular formula C19H27ClF4N2OS and a molecular weight of 442.95 g/mol. Its IUPAC name is (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
PubChem CID166114990
Molecular FormulaC19H27ClF4N2OS
Molecular Weight442.95 g/mol
Exact Mass442.15
IUPAC Name(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide
SMILESCC(N1CCC(C(N[S@@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F
InChIInChI=1S/C19H27ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13,17,25H,7-10H2,1-4H3/t12?,17?,28-/m0/s1
InChIKeyRKNBUQKYSUSHQB-JQEICTHESA-N
XLogP5.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.95
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide (CID 166114990) is (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is CC(N1CCC(C(N[S@@](=O)C(C)(C)C)c2ccc(F)c(Cl)c2)CC1)C(F)(F)F.
What is the InChIKey of (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RKNBUQKYSUSHQB-JQEICTHESA-N. The full InChI is InChI=1S/C19H27ClF4N2OS/c1-12(19(22,23)24)26-9-7-13(8-10-26)17(25-28(27)18(2,3)4)14-5-6-16(21)15(20)11-14/h5-6,11-13,17,25H,7-10H2,1-4H3/t12?,17?,28-/m0/s1.
What are the key properties of (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 442.95 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3-chloro-4-fluorophenyl)-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 166114990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).