(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C25H37F3N2O2S2 — CID 66940107

IUPAC(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CSC2CCCCC2)CC1
InChIInChI=1S/C25H37F3N2O2S2/c1-25(2,3)34(32)29-23(14-18-13-21(27)22(28)15-20(18)26)17-9-11-30(12-10-17)24(31)16-33-19-7-5-4-6-8-19/h13,15,17,19,23,29H,4-12,14,16H2,1-3H3/t23-,34+/m1/s1
InChIKeyGRDVGNMQFYNYKS-NHOCJEJCSA-N
MW518.71 g/mol
LogP5.37
Rot. Bonds8

About (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 66940107) has the molecular formula C25H37F3N2O2S2 and a molecular weight of 518.71 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID66940107
Molecular FormulaC25H37F3N2O2S2
Molecular Weight518.71 g/mol
Exact Mass518.22
IUPAC Name(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CSC2CCCCC2)CC1
InChIInChI=1S/C25H37F3N2O2S2/c1-25(2,3)34(32)29-23(14-18-13-21(27)22(28)15-20(18)26)17-9-11-30(12-10-17)24(31)16-33-19-7-5-4-6-8-19/h13,15,17,19,23,29H,4-12,14,16H2,1-3H3/t23-,34+/m1/s1
InChIKeyGRDVGNMQFYNYKS-NHOCJEJCSA-N
XLogP5.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.71
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 66940107) is (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CSC2CCCCC2)CC1.
What is the InChIKey of (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is GRDVGNMQFYNYKS-NHOCJEJCSA-N. The full InChI is InChI=1S/C25H37F3N2O2S2/c1-25(2,3)34(32)29-23(14-18-13-21(27)22(28)15-20(18)26)17-9-11-30(12-10-17)24(31)16-33-19-7-5-4-6-8-19/h13,15,17,19,23,29H,4-12,14,16H2,1-3H3/t23-,34+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 518.71 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 66940107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).