N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide

C21H27NO3S2 — CID 86940762

IUPACN-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(CSc1ccccc1)C(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C21H27NO3S2/c1-16(14-26-19-11-6-5-7-12-19)20(23)22-18-10-8-9-17(13-18)15-27(24,25)21(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,22,23)
InChIKeyYNKYBYCAQIJSQT-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.77
Rot. Bonds7

About N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide

N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide (PubChem CID 86940762) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
PubChem CID86940762
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC NameN-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
SMILESCC(CSc1ccccc1)C(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C21H27NO3S2/c1-16(14-26-19-11-6-5-7-12-19)20(23)22-18-10-8-9-17(13-18)15-27(24,25)21(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,22,23)
InChIKeyYNKYBYCAQIJSQT-UHFFFAOYSA-N
XLogP4.77
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
The IUPAC name of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide (CID 86940762) is N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide.
What is the SMILES notation for N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
The canonical SMILES for N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide is CC(CSc1ccccc1)C(=O)Nc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
The InChIKey is YNKYBYCAQIJSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-16(14-26-19-11-6-5-7-12-19)20(23)22-18-10-8-9-17(13-18)15-27(24,25)21(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,22,23).
What are the key properties of N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide?
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide has a molecular weight of 405.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide is sourced from PubChem (CID 86940762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).