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

C25H32N2O4S2 — CID 11785092

IUPAC(R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=C(c1ccc(C(C)=O)cc1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1N[S@](=O)C(C)(C)C
InChIInChI=1S/C25H32N2O4S2/c1-17-7-13-22(14-8-17)33(30,31)27-15-23(24(16-27)26-32(29)25(4,5)6)18(2)20-9-11-21(12-10-20)19(3)28/h7-14,23-24,26H,2,15-16H2,1,3-6H3/t23-,24-,32-/m1/s1
InChIKeyBCTGDHNWPUQKIC-GOFIJKOKSA-N
MW488.68 g/mol
LogP3.95
Rot. Bonds7

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

(R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 11785092) has the molecular formula C25H32N2O4S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID11785092
Molecular FormulaC25H32N2O4S2
Molecular Weight488.68 g/mol
Exact Mass488.18
IUPAC Name(R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide
SMILESC=C(c1ccc(C(C)=O)cc1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1N[S@](=O)C(C)(C)C
InChIInChI=1S/C25H32N2O4S2/c1-17-7-13-22(14-8-17)33(30,31)27-15-23(24(16-27)26-32(29)25(4,5)6)18(2)20-9-11-21(12-10-20)19(3)28/h7-14,23-24,26H,2,15-16H2,1,3-6H3/t23-,24-,32-/m1/s1
InChIKeyBCTGDHNWPUQKIC-GOFIJKOKSA-N
XLogP3.95
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4R)-3-[1-(3-methoxyphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-methylpropane-2-sulfinamide
CID 101232768
1-[4-(3,4-dimethylpyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 79036967
(3R,4R)-1-(4-methylphenyl)sulfonyl-3-(1-phenylethenyl)piperidin-4-ol
CID 177395494
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-[4-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]phenyl]ethanone
CID 11417406
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
(3S,4S)-3-(1-bromoethenyl)-1-(4-methylphenyl)sulfonyl-4-[1-(4-methylphenyl)sulfonylethenyl]pyrrolidine
CID 11225977
(3S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044668
(3R,5S)-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 135044550
1-[4-(3,4-dimethylpiperazin-1-yl)sulfonylphenyl]ethanone
CID 63620566
(3R,4S)-3-(1-chloroethenyl)-4-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 11472530

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide (CID 11785092) is (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide is C=C(c1ccc(C(C)=O)cc1)[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1N[S@](=O)C(C)(C)C.
What is the InChIKey of (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is BCTGDHNWPUQKIC-GOFIJKOKSA-N. The full InChI is InChI=1S/C25H32N2O4S2/c1-17-7-13-22(14-8-17)33(30,31)27-15-23(24(16-27)26-32(29)25(4,5)6)18(2)20-9-11-21(12-10-20)19(3)28/h7-14,23-24,26H,2,15-16H2,1,3-6H3/t23-,24-,32-/m1/s1.
What are the key properties of (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide?
(R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 488.68 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(3S,4S)-4-[1-(4-acetylphenyl)ethenyl]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 11785092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).