(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile

C23H22N2O2S — CID 16754003

IUPAC(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
SMILESCOc1ccc(CN[C@@H](C#N)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-17-7-13-20(14-8-17)28(26)23-6-4-3-5-21(23)22(15-24)25-16-18-9-11-19(27-2)12-10-18/h3-14,22,25H,16H2,1-2H3/t22-,28-/m0/s1
InChIKeyCDYXKUCCGFEXSL-DWACAAAGSA-N
MW390.51 g/mol
LogP4.52
Rot. Bonds7

About (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile

(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile (PubChem CID 16754003) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile.

Molecular Properties

Compound Name(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
PubChem CID16754003
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile
SMILESCOc1ccc(CN[C@@H](C#N)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N2O2S/c1-17-7-13-20(14-8-17)28(26)23-6-4-3-5-21(23)22(15-24)25-16-18-9-11-19(27-2)12-10-18/h3-14,22,25H,16H2,1-2H3/t22-,28-/m0/s1
InChIKeyCDYXKUCCGFEXSL-DWACAAAGSA-N
XLogP4.52
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile?
The IUPAC name of (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile (CID 16754003) is (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile.
What is the SMILES notation for (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile?
The canonical SMILES for (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile is COc1ccc(CN[C@@H](C#N)c2ccccc2[S@@](=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile?
The InChIKey is CDYXKUCCGFEXSL-DWACAAAGSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-17-7-13-20(14-8-17)28(26)23-6-4-3-5-21(23)22(15-24)25-16-18-9-11-19(27-2)12-10-18/h3-14,22,25H,16H2,1-2H3/t22-,28-/m0/s1.
What are the key properties of (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile?
(2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile has a molecular weight of 390.51 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-methoxyphenyl)methylamino]-2-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]acetonitrile is sourced from PubChem (CID 16754003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).