5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide

C24H19ClN6O6S — CID 22339718

IUPAC5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Nc2nc3ccccc3n2C)c1
InChIInChI=1S/C24H19ClN6O6S/c1-13-9-14(31-24(34)28-21(33)12-26-31)10-16(25)22(13)37-15-7-8-19(32)20(11-15)38(35,36)29-23-27-17-5-3-4-6-18(17)30(23)2/h3-12,32H,1-2H3,(H,27,29)(H,28,33,34)
InChIKeyFYSZGNLJWMKLPM-UHFFFAOYSA-N
MW554.97 g/mol
LogP3.07
Rot. Bonds6

About 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide

5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide (PubChem CID 22339718) has the molecular formula C24H19ClN6O6S and a molecular weight of 554.97 g/mol. Its IUPAC name is 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide
PubChem CID22339718
Molecular FormulaC24H19ClN6O6S
Molecular Weight554.97 g/mol
Exact Mass554.08
IUPAC Name5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide
SMILESCc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Nc2nc3ccccc3n2C)c1
InChIInChI=1S/C24H19ClN6O6S/c1-13-9-14(31-24(34)28-21(33)12-26-31)10-16(25)22(13)37-15-7-8-19(32)20(11-15)38(35,36)29-23-27-17-5-3-4-6-18(17)30(23)2/h3-12,32H,1-2H3,(H,27,29)(H,28,33,34)
InChIKeyFYSZGNLJWMKLPM-UHFFFAOYSA-N
XLogP3.07
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.97
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide?
The IUPAC name of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide (CID 22339718) is 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide?
The canonical SMILES for 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide is Cc1cc(-n2ncc(=O)[nH]c2=O)cc(Cl)c1Oc1ccc(O)c(S(=O)(=O)Nc2nc3ccccc3n2C)c1.
What is the InChIKey of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide?
The InChIKey is FYSZGNLJWMKLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O6S/c1-13-9-14(31-24(34)28-21(33)12-26-31)10-16(25)22(13)37-15-7-8-19(32)20(11-15)38(35,36)29-23-27-17-5-3-4-6-18(17)30(23)2/h3-12,32H,1-2H3,(H,27,29)(H,28,33,34).
What are the key properties of 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide?
5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide has a molecular weight of 554.97 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)-6-methylphenoxy]-2-hydroxy-N-(1-methylbenzimidazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 22339718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).