3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline

C17H16ClN3OS — CID 97236678

IUPAC3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
SMILESC[S@@](=O)c1ccc(CNc2ccc(-n3ccnc3)c(Cl)c2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-23(22)15-5-2-13(3-6-15)11-20-14-4-7-17(16(18)10-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3/t23-/m1/s1
InChIKeyBLFTXZADJDTWTC-HSZRJFAPSA-N
MW345.86 g/mol
LogP3.88
Rot. Bonds5

About 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline

3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline (PubChem CID 97236678) has the molecular formula C17H16ClN3OS and a molecular weight of 345.86 g/mol. Its IUPAC name is 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
PubChem CID97236678
Molecular FormulaC17H16ClN3OS
Molecular Weight345.86 g/mol
Exact Mass345.07
IUPAC Name3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline
SMILESC[S@@](=O)c1ccc(CNc2ccc(-n3ccnc3)c(Cl)c2)cc1
InChIInChI=1S/C17H16ClN3OS/c1-23(22)15-5-2-13(3-6-15)11-20-14-4-7-17(16(18)10-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3/t23-/m1/s1
InChIKeyBLFTXZADJDTWTC-HSZRJFAPSA-N
XLogP3.88
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
The IUPAC name of 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline (CID 97236678) is 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
The canonical SMILES for 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline is C[S@@](=O)c1ccc(CNc2ccc(-n3ccnc3)c(Cl)c2)cc1.
What is the InChIKey of 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
The InChIKey is BLFTXZADJDTWTC-HSZRJFAPSA-N. The full InChI is InChI=1S/C17H16ClN3OS/c1-23(22)15-5-2-13(3-6-15)11-20-14-4-7-17(16(18)10-14)21-9-8-19-12-21/h2-10,12,20H,11H2,1H3/t23-/m1/s1.
What are the key properties of 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline?
3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline has a molecular weight of 345.86 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-imidazol-1-yl-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]aniline is sourced from PubChem (CID 97236678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).