3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide

C20H21N3O3S — CID 90516288

IUPAC3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2cnc(-c3ccccc3)cc2=O)cc1C
InChIInChI=1S/C20H21N3O3S/c1-15-8-9-18(12-16(15)2)27(25,26)22-10-11-23-14-21-19(13-20(23)24)17-6-4-3-5-7-17/h3-9,12-14,22H,10-11H2,1-2H3
InChIKeyIHQHZMLJDLAIKT-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.51
Rot. Bonds6

About 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide

3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide (PubChem CID 90516288) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
PubChem CID90516288
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCn2cnc(-c3ccccc3)cc2=O)cc1C
InChIInChI=1S/C20H21N3O3S/c1-15-8-9-18(12-16(15)2)27(25,26)22-10-11-23-14-21-19(13-20(23)24)17-6-4-3-5-7-17/h3-9,12-14,22H,10-11H2,1-2H3
InChIKeyIHQHZMLJDLAIKT-UHFFFAOYSA-N
XLogP2.51
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide (CID 90516288) is 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCn2cnc(-c3ccccc3)cc2=O)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is IHQHZMLJDLAIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-8-9-18(12-16(15)2)27(25,26)22-10-11-23-14-21-19(13-20(23)24)17-6-4-3-5-7-17/h3-9,12-14,22H,10-11H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide?
3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 383.47 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[2-(6-oxo-4-phenylpyrimidin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 90516288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).