N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

C20H23N3O4S — CID 139268306

IUPACN-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O4S/c1-13(14-8-10-16(11-9-14)28(2,26)27)21-20(25)17-12-18(24)23-19(22-17)15-6-4-3-5-7-15/h3-11,13,17,19,22H,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyYMMJXYPHERPEFL-UHFFFAOYSA-N
MW401.49 g/mol
LogP1.44
Rot. Bonds5

About N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide

N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (PubChem CID 139268306) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
PubChem CID139268306
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide
SMILESCC(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H23N3O4S/c1-13(14-8-10-16(11-9-14)28(2,26)27)21-20(25)17-12-18(24)23-19(22-17)15-6-4-3-5-7-15/h3-11,13,17,19,22H,12H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyYMMJXYPHERPEFL-UHFFFAOYSA-N
XLogP1.44
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The IUPAC name of N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide (CID 139268306) is N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide.
What is the SMILES notation for N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The canonical SMILES for N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is CC(NC(=O)C1CC(=O)NC(c2ccccc2)N1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
The InChIKey is YMMJXYPHERPEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13(14-8-10-16(11-9-14)28(2,26)27)21-20(25)17-12-18(24)23-19(22-17)15-6-4-3-5-7-15/h3-11,13,17,19,22H,12H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide?
N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylsulfonylphenyl)ethyl]-6-oxo-2-phenyl-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 139268306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).