N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline

C21H20N2O2S2 — CID 15940368

IUPACN-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline
SMILESO=S(=O)(CC1CS1)c1ccc(N(Cc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O2S2/c24-27(25,16-20-15-26-20)21-11-9-19(10-12-21)23(18-7-2-1-3-8-18)14-17-6-4-5-13-22-17/h1-13,20H,14-16H2
InChIKeyORHCJXIRYPNJLU-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.31
Rot. Bonds7

About N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline

N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline (PubChem CID 15940368) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline.

Molecular Properties

Compound NameN-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline
PubChem CID15940368
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC NameN-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline
SMILESO=S(=O)(CC1CS1)c1ccc(N(Cc2ccccn2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2O2S2/c24-27(25,16-20-15-26-20)21-11-9-19(10-12-21)23(18-7-2-1-3-8-18)14-17-6-4-5-13-22-17/h1-13,20H,14-16H2
InChIKeyORHCJXIRYPNJLU-UHFFFAOYSA-N
XLogP4.31
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 141149663
ethane;N-(4-methylphenyl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
CID 143251058
N-phenyl-N-(pyridin-2-ylmethyl)formamide
CID 59806637
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 50975442
2-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-4-sulfonate
CID 101165609
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
N-(benzenesulfonyl)-N-(pyridin-2-ylmethyl)acetamide
CID 168810754
N-phenyl-N-(pyridin-2-ylmethyl)benzamide
CID 12559708
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
2-fluoro-5-(pyridin-2-ylmethylsulfonyl)benzoic acid
CID 43323590
2-(4-methylphenyl)sulfonyl-N-(pyridin-2-ylmethyl)acetamide
CID 17309406

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline?
The IUPAC name of N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline (CID 15940368) is N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline.
What is the SMILES notation for N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline?
The canonical SMILES for N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline is O=S(=O)(CC1CS1)c1ccc(N(Cc2ccccn2)c2ccccc2)cc1.
What is the InChIKey of N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline?
The InChIKey is ORHCJXIRYPNJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c24-27(25,16-20-15-26-20)21-11-9-19(10-12-21)23(18-7-2-1-3-8-18)14-17-6-4-5-13-22-17/h1-13,20H,14-16H2.
What are the key properties of N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline?
N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline has a molecular weight of 396.54 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-(pyridin-2-ylmethyl)-4-(thiiran-2-ylmethylsulfonyl)aniline is sourced from PubChem (CID 15940368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).