(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C27H32N2O4S — CID 175963321

IUPAC(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C3C=C(N4C(=O)OC[C@H]4C(C)C)C(CC3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O4S/c1-18(2)26-17-33-27(30)28(26)24-16-21-11-14-23(24)25(15-20-7-5-4-6-8-20)29(21)34(31,32)22-12-9-19(3)10-13-22/h4-10,12-13,16,18,21,23,25-26H,11,14-15,17H2,1-3H3/t21?,23?,25-,26-/m0/s1
InChIKeyIORWFNQASFBDPG-RTLVRTHGSA-N
MW480.63 g/mol
LogP4.75
Rot. Bonds6

About (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 175963321) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID175963321
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCc1ccc(S(=O)(=O)N2C3C=C(N4C(=O)OC[C@H]4C(C)C)C(CC3)[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C27H32N2O4S/c1-18(2)26-17-33-27(30)28(26)24-16-21-11-14-23(24)25(15-20-7-5-4-6-8-20)29(21)34(31,32)22-12-9-19(3)10-13-22/h4-10,12-13,16,18,21,23,25-26H,11,14-15,17H2,1-3H3/t21?,23?,25-,26-/m0/s1
InChIKeyIORWFNQASFBDPG-RTLVRTHGSA-N
XLogP4.75
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-4-benzyl-3-[(E)-3-[(2R,3R)-3-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 102352322
4-[(1R)-1-bromo-3-phenylpropyl]-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 164684995
4-(1-bromo-3-phenylpropyl)-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 102114055
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
(2S,5R)-2-methyl-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 16663486
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(4S)-4-benzyl-2-methoxy-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 122207347
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438
(3S)-3-benzyl-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-oxazine
CID 135070212
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060
(2S)-2-benzyl-1,4,7,10-tetrakis-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 124870685
(4S)-3-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130344752

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 175963321) is (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is Cc1ccc(S(=O)(=O)N2C3C=C(N4C(=O)OC[C@H]4C(C)C)C(CC3)[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IORWFNQASFBDPG-RTLVRTHGSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-18(2)26-17-33-27(30)28(26)24-16-21-11-14-23(24)25(15-20-7-5-4-6-8-20)29(21)34(31,32)22-12-9-19(3)10-13-22/h4-10,12-13,16,18,21,23,25-26H,11,14-15,17H2,1-3H3/t21?,23?,25-,26-/m0/s1.
What are the key properties of (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 480.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3S)-3-benzyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[2.2.2]oct-5-en-5-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 175963321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).