4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide

C26H28ClN3O3S — CID 46070974

IUPAC4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
SMILESCc1cc(C)cc(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C26H28ClN3O3S/c1-18-5-10-25(24(16-18)28-34(32,33)23-8-6-22(27)7-9-23)30-12-4-11-29(26(30)31)17-21-14-19(2)13-20(3)15-21/h5-10,13-16,28H,4,11-12,17H2,1-3H3
InChIKeySYSBCDNPXXTXPT-UHFFFAOYSA-N
MW498.05 g/mol
LogP5.90
Rot. Bonds6

About 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide

4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide (PubChem CID 46070974) has the molecular formula C26H28ClN3O3S and a molecular weight of 498.05 g/mol. Its IUPAC name is 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
PubChem CID46070974
Molecular FormulaC26H28ClN3O3S
Molecular Weight498.05 g/mol
Exact Mass497.15
IUPAC Name4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide
SMILESCc1cc(C)cc(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C26H28ClN3O3S/c1-18-5-10-25(24(16-18)28-34(32,33)23-8-6-22(27)7-9-23)30-12-4-11-29(26(30)31)17-21-14-19(2)13-20(3)15-21/h5-10,13-16,28H,4,11-12,17H2,1-3H3
InChIKeySYSBCDNPXXTXPT-UHFFFAOYSA-N
XLogP5.90
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.05
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide (CID 46070974) is 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide is Cc1cc(C)cc(CN2CCCN(c3ccc(C)cc3NS(=O)(=O)c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
The InChIKey is SYSBCDNPXXTXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O3S/c1-18-5-10-25(24(16-18)28-34(32,33)23-8-6-22(27)7-9-23)30-12-4-11-29(26(30)31)17-21-14-19(2)13-20(3)15-21/h5-10,13-16,28H,4,11-12,17H2,1-3H3.
What are the key properties of 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide?
4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide has a molecular weight of 498.05 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 46070974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).