N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide

C25H34N2O4S2 — CID 101232768

IUPACN-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=C(c1cccc(OC)c1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C25H34N2O4S2/c1-18-10-12-22(13-11-18)33(29,30)27-15-14-24(26-32(28)25(3,4)5)23(17-27)19(2)20-8-7-9-21(16-20)31-6/h7-13,16,23-24,26H,2,14-15,17H2,1,3-6H3/t23-,24-,32?/m1/s1
InChIKeyPILZEJQDDBQVOJ-LWGBZURQSA-N
MW490.69 g/mol
LogP4.15
Rot. Bonds7

About N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide

N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide (PubChem CID 101232768) has the molecular formula C25H34N2O4S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide
PubChem CID101232768
Molecular FormulaC25H34N2O4S2
Molecular Weight490.69 g/mol
Exact Mass490.20
IUPAC NameN-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide
SMILESC=C(c1cccc(OC)c1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@H]1NS(=O)C(C)(C)C
InChIInChI=1S/C25H34N2O4S2/c1-18-10-12-22(13-11-18)33(29,30)27-15-14-24(26-32(28)25(3,4)5)23(17-27)19(2)20-8-7-9-21(16-20)31-6/h7-13,16,23-24,26H,2,14-15,17H2,1,3-6H3/t23-,24-,32?/m1/s1
InChIKeyPILZEJQDDBQVOJ-LWGBZURQSA-N
XLogP4.15
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.69
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide (CID 101232768) is N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide is C=C(c1cccc(OC)c1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)CC[C@H]1NS(=O)C(C)(C)C.
What is the InChIKey of N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PILZEJQDDBQVOJ-LWGBZURQSA-N. The full InChI is InChI=1S/C25H34N2O4S2/c1-18-10-12-22(13-11-18)33(29,30)27-15-14-24(26-32(28)25(3,4)5)23(17-27)19(2)20-8-7-9-21(16-20)31-6/h7-13,16,23-24,26H,2,14-15,17H2,1,3-6H3/t23-,24-,32?/m1/s1.
What are the key properties of N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide?
N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 490.69 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 101232768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).