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

C35H33NO3S2Se — CID 57337990

IUPAC(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)c2ccc(C)cc2)[C@@H]([Se]c2ccccc2)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H33NO3S2Se/c1-25-13-21-29(22-14-25)40(37)33-12-8-7-11-32(33)35(42-31-9-5-4-6-10-31)34(27-17-19-28(39-3)20-18-27)36-41(38)30-23-15-26(2)16-24-30/h4-24,34-36H,1-3H3/t34-,35+,40+,41+/m1/s1
InChIKeyMCRBSJYPVVFQFH-GJPJDXRWSA-N
MW658.75 g/mol
LogP6.60
Rot. Bonds11

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

(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide (PubChem CID 57337990) has the molecular formula C35H33NO3S2Se and a molecular weight of 658.75 g/mol. Its IUPAC name is (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
PubChem CID57337990
Molecular FormulaC35H33NO3S2Se
Molecular Weight658.75 g/mol
Exact Mass659.11
IUPAC Name(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)c2ccc(C)cc2)[C@@H]([Se]c2ccccc2)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H33NO3S2Se/c1-25-13-21-29(22-14-25)40(37)33-12-8-7-11-32(33)35(42-31-9-5-4-6-10-31)34(27-17-19-28(39-3)20-18-27)36-41(38)30-23-15-26(2)16-24-30/h4-24,34-36H,1-3H3/t34-,35+,40+,41+/m1/s1
InChIKeyMCRBSJYPVVFQFH-GJPJDXRWSA-N
XLogP6.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57338296
N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline
CID 101431872
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
CID 11273733
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
(R)-N-[(1S,2S)-2-(4-methoxyphenyl)-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-methylsulfanylpropan-2-yl]-4-methylbenzenesulfinamide
CID 25193571
(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
CID 16754003
(S)-4-methyl-N-[(1R)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzenesulfinamide
CID 11244818
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
4-methoxy-N-[(2S,3S)-1,1,1-trifluoro-3-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hex-5-en-2-yl]aniline
CID 135072741
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide (CID 57337990) is (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide is COc1ccc([C@@H](N[S@@](=O)c2ccc(C)cc2)[C@@H]([Se]c2ccccc2)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
The InChIKey is MCRBSJYPVVFQFH-GJPJDXRWSA-N. The full InChI is InChI=1S/C35H33NO3S2Se/c1-25-13-21-29(22-14-25)40(37)33-12-8-7-11-32(33)35(42-31-9-5-4-6-10-31)34(27-17-19-28(39-3)20-18-27)36-41(38)30-23-15-26(2)16-24-30/h4-24,34-36H,1-3H3/t34-,35+,40+,41+/m1/s1.
What are the key properties of (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
(S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide has a molecular weight of 658.75 g/mol, XLogP of 6.60, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 57337990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).