(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide

C31H33NO3S3 — CID 25193571

IUPAC(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide
SMILESCOc1ccc([C@](C)(N[S@](=O)c2ccc(C)cc2)[C@@H](SC)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33NO3S3/c1-22-10-18-26(19-11-22)37(33)29-9-7-6-8-28(29)30(36-5)31(3,24-14-16-25(35-4)17-15-24)32-38(34)27-20-12-23(2)13-21-27/h6-21,30,32H,1-5H3/t30-,31-,37-,38+/m0/s1
InChIKeyPUDWLUCKOOZKBH-CXDZRJJRSA-N
MW563.81 g/mol
LogP7.11
Rot. Bonds10

About (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide

(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide (PubChem CID 25193571) has the molecular formula C31H33NO3S3 and a molecular weight of 563.81 g/mol. Its IUPAC name is (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide
PubChem CID25193571
Molecular FormulaC31H33NO3S3
Molecular Weight563.81 g/mol
Exact Mass563.16
IUPAC Name(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide
SMILESCOc1ccc([C@](C)(N[S@](=O)c2ccc(C)cc2)[C@@H](SC)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H33NO3S3/c1-22-10-18-26(19-11-22)37(33)29-9-7-6-8-28(29)30(36-5)31(3,24-14-16-25(35-4)17-15-24)32-38(34)27-20-12-23(2)13-21-27/h6-21,30,32H,1-5H3/t30-,31-,37-,38+/m0/s1
InChIKeyPUDWLUCKOOZKBH-CXDZRJJRSA-N
XLogP7.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-4-methyl-N-[(1R,2R)-1-methylsulfanyl-1,2-diphenylpropan-2-yl]benzenesulfinamide
CID 25193676
(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57337990
N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline
CID 101431872
(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
CID 16754003
4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline
CID 135072741
(R)-4-methyl-N-[(2S,3S)-3-[(R)-(4-methylphenyl)sulfinyl]-2-phenylbutan-2-yl]benzenesulfinamide
CID 11247321
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
CID 11273733
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
1-methoxy-4-[1-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl]-1-(4-methylphenyl)ethyl]benzene
CID 118446717

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide?
The IUPAC name of (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide (CID 25193571) is (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide?
The canonical SMILES for (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide is COc1ccc([C@](C)(N[S@](=O)c2ccc(C)cc2)[C@@H](SC)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide?
The InChIKey is PUDWLUCKOOZKBH-CXDZRJJRSA-N. The full InChI is InChI=1S/C31H33NO3S3/c1-22-10-18-26(19-11-22)37(33)29-9-7-6-8-28(29)30(36-5)31(3,24-14-16-25(35-4)17-15-24)32-38(34)27-20-12-23(2)13-21-27/h6-21,30,32H,1-5H3/t30-,31-,37-,38+/m0/s1.
What are the key properties of (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide?
(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide has a molecular weight of 563.81 g/mol, XLogP of 7.11, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 25193571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).