2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide

C17H14Cl2N4O4S — CID 12661539

IUPAC2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C17H14Cl2N4O4S/c1-22(10-11-2-4-12(18)5-3-11)28(26,27)15-7-6-13(8-14(15)19)23-17(25)21-16(24)9-20-23/h2-9H,10H2,1H3,(H,21,24,25)
InChIKeyZDCIBDBQJUKNBR-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.05
Rot. Bonds5

About 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide

2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide (PubChem CID 12661539) has the molecular formula C17H14Cl2N4O4S and a molecular weight of 441.30 g/mol. Its IUPAC name is 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide
PubChem CID12661539
Molecular FormulaC17H14Cl2N4O4S
Molecular Weight441.30 g/mol
Exact Mass440.01
IUPAC Name2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide
SMILESCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl
InChIInChI=1S/C17H14Cl2N4O4S/c1-22(10-11-2-4-12(18)5-3-11)28(26,27)15-7-6-13(8-14(15)19)23-17(25)21-16(24)9-20-23/h2-9H,10H2,1H3,(H,21,24,25)
InChIKeyZDCIBDBQJUKNBR-UHFFFAOYSA-N
XLogP2.05
TPSA105.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide (CID 12661539) is 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide is CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(-n2ncc(=O)[nH]c2=O)cc1Cl.
What is the InChIKey of 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is ZDCIBDBQJUKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O4S/c1-22(10-11-2-4-12(18)5-3-11)28(26,27)15-7-6-13(8-14(15)19)23-17(25)21-16(24)9-20-23/h2-9H,10H2,1H3,(H,21,24,25).
What are the key properties of 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide?
2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 441.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chlorophenyl)methyl]-4-(3,5-dioxo-1,2,4-triazin-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 12661539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).