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

C34H30BrNO2S2Se — CID 57338296

IUPAC(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)c2ccccc2[C@H]([Se]c2ccccc2)[C@H](N[S@@](=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C34H30BrNO2S2Se/c1-24-12-20-28(21-13-24)39(37)32-11-7-6-10-31(32)34(41-30-8-4-3-5-9-30)33(26-16-18-27(35)19-17-26)36-40(38)29-22-14-25(2)15-23-29/h3-23,33-34,36H,1-2H3/t33-,34+,39+,40+/m1/s1
InChIKeySVYMGYGWDPEETO-AIZGPLLYSA-N
MW707.62 g/mol
LogP7.36
Rot. Bonds10

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

(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide (PubChem CID 57338296) has the molecular formula C34H30BrNO2S2Se and a molecular weight of 707.62 g/mol. Its IUPAC name is (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
PubChem CID57338296
Molecular FormulaC34H30BrNO2S2Se
Molecular Weight707.62 g/mol
Exact Mass707.01
IUPAC Name(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
SMILESCc1ccc([S@](=O)c2ccccc2[C@H]([Se]c2ccccc2)[C@H](N[S@@](=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C34H30BrNO2S2Se/c1-24-12-20-28(21-13-24)39(37)32-11-7-6-10-31(32)34(41-30-8-4-3-5-9-30)33(26-16-18-27(35)19-17-26)36-40(38)29-22-14-25(2)15-23-29/h3-23,33-34,36H,1-2H3/t33-,34+,39+,40+/m1/s1
InChIKeySVYMGYGWDPEETO-AIZGPLLYSA-N
XLogP7.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.62
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide 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 (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide (CID 57338296) is (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide is Cc1ccc([S@](=O)c2ccccc2[C@H]([Se]c2ccccc2)[C@H](N[S@@](=O)c2ccc(C)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
The InChIKey is SVYMGYGWDPEETO-AIZGPLLYSA-N. The full InChI is InChI=1S/C34H30BrNO2S2Se/c1-24-12-20-28(21-13-24)39(37)32-11-7-6-10-31(32)34(41-30-8-4-3-5-9-30)33(26-16-18-27(35)19-17-26)36-40(38)29-22-14-25(2)15-23-29/h3-23,33-34,36H,1-2H3/t33-,34+,39+,40+/m1/s1.
What are the key properties of (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide?
(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide has a molecular weight of 707.62 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 57338296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).