3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione

C15H18N2O4S — CID 122155053

IUPAC3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)n(CCCS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H18N2O4S/c1-12-11-16(2)15(19)17(14(12)18)9-6-10-22(20,21)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyNTXYDIBBACFJBB-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.72
Rot. Bonds5

About 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione

3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione (PubChem CID 122155053) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione
PubChem CID122155053
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione
SMILESCc1cn(C)c(=O)n(CCCS(=O)(=O)c2ccccc2)c1=O
InChIInChI=1S/C15H18N2O4S/c1-12-11-16(2)15(19)17(14(12)18)9-6-10-22(20,21)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3
InChIKeyNTXYDIBBACFJBB-UHFFFAOYSA-N
XLogP0.72
TPSA78.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione?
The IUPAC name of 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione (CID 122155053) is 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione is Cc1cn(C)c(=O)n(CCCS(=O)(=O)c2ccccc2)c1=O.
What is the InChIKey of 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione?
The InChIKey is NTXYDIBBACFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-12-11-16(2)15(19)17(14(12)18)9-6-10-22(20,21)13-7-4-3-5-8-13/h3-5,7-8,11H,6,9-10H2,1-2H3.
What are the key properties of 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione?
3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione has a molecular weight of 322.39 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)propyl]-1,5-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 122155053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).