(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide

C37H47NO3S2Si — CID 11273733

IUPAC(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](N[S@@](=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C37H47NO3S2Si/c1-26(2)44(27(3)4,28(5)6)41-37(34-16-12-13-17-35(34)42(39)32-22-18-29(7)19-23-32)36(31-14-10-9-11-15-31)38-43(40)33-24-20-30(8)21-25-33/h9-28,36-38H,1-8H3/t36-,37+,42+,43+/m1/s1
InChIKeyNTVWQGGHRFTDDH-ILVYKHHPSA-N
MW646.01 g/mol
LogP9.76
Rot. Bonds13

About (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide

(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide (PubChem CID 11273733) has the molecular formula C37H47NO3S2Si and a molecular weight of 646.01 g/mol. Its IUPAC name is (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide.

Molecular Properties

Compound Name(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
PubChem CID11273733
Molecular FormulaC37H47NO3S2Si
Molecular Weight646.01 g/mol
Exact Mass645.28
IUPAC Name(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide
SMILESCc1ccc([S@](=O)c2ccccc2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](N[S@@](=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIInChI=1S/C37H47NO3S2Si/c1-26(2)44(27(3)4,28(5)6)41-37(34-16-12-13-17-35(34)42(39)32-22-18-29(7)19-23-32)36(31-14-10-9-11-15-31)38-43(40)33-24-20-30(8)21-25-33/h9-28,36-38H,1-8H3/t36-,37+,42+,43+/m1/s1
InChIKeyNTVWQGGHRFTDDH-ILVYKHHPSA-N
XLogP9.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.01
LogP ≤ 59.76
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-methoxyphenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57337990
(S)-N-[(1R,2S)-1-(4-bromophenyl)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-2-phenylselanylethyl]-4-methylbenzenesulfinamide
CID 57338296
N-[(1R,2S)-1-(2-bromophenyl)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]ethyl]-4-methylbenzenesulfinamide
CID 135060994
1-[(1R)-1-bromoethyl]-2-(4-methylphenyl)sulfinylbenzene
CID 102282736
N-[(1R,2S)-1-(4-methoxyphenyl)-2-[2-(4-methylphenyl)sulfinylphenyl]propyl]aniline
CID 101431872
(1S,2S)-2-fluoro-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenylethanol
CID 135061397
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
(3S)-2-methyl-3-[2-(4-methylphenyl)sulfinylphenyl]butan-2-ol
CID 101071114
N-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-dimethoxyphosphoryl-2-phenylethyl]-4-methylbenzenesulfinamide
CID 177407076
4-methyl-N-[(E)-3-methyl-1-phenyl-6-tri(propan-2-yl)silyloxyhex-2-enyl]benzenesulfinamide
CID 101214738
(S)-N-[(1R)-2-dimethoxyphosphoryl-1-phenylethyl]-4-methylbenzenesulfinamide
CID 10992203
N-[diethoxyphosphoryl(phenyl)methyl]-4-methylbenzenesulfinamide
CID 85216866

Frequently Asked Questions

What is the IUPAC name of (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide?
The IUPAC name of (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide (CID 11273733) is (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide.
What is the SMILES notation for (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide?
The canonical SMILES for (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide is Cc1ccc([S@](=O)c2ccccc2[C@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](N[S@@](=O)c2ccc(C)cc2)c2ccccc2)cc1.
What is the InChIKey of (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide?
The InChIKey is NTVWQGGHRFTDDH-ILVYKHHPSA-N. The full InChI is InChI=1S/C37H47NO3S2Si/c1-26(2)44(27(3)4,28(5)6)41-37(34-16-12-13-17-35(34)42(39)32-22-18-29(7)19-23-32)36(31-14-10-9-11-15-31)38-43(40)33-24-20-30(8)21-25-33/h9-28,36-38H,1-8H3/t36-,37+,42+,43+/m1/s1.
What are the key properties of (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide?
(S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide has a molecular weight of 646.01 g/mol, XLogP of 9.76, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-4-methyl-N-[(1R,2S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]-1-phenyl-2-tri(propan-2-yl)silyloxyethyl]benzenesulfinamide is sourced from PubChem (CID 11273733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).