5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide

C25H20Cl2N4O6S — CID 22339422

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCc5ccccc5C4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C25H20Cl2N4O6S/c26-19-10-17(31-25(34)29-23(33)13-28-31)11-20(27)24(19)37-18-7-8-21(32)22(12-18)38(35,36)30-16-6-5-14-3-1-2-4-15(14)9-16/h1-4,7-8,10-13,16,30,32H,5-6,9H2,(H,29,33,34)
InChIKeyDUDWTAMSFHKUHY-UHFFFAOYSA-N
MW575.43 g/mol
LogP3.56
Rot. Bonds6

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide (PubChem CID 22339422) has the molecular formula C25H20Cl2N4O6S and a molecular weight of 575.43 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
PubChem CID22339422
Molecular FormulaC25H20Cl2N4O6S
Molecular Weight575.43 g/mol
Exact Mass574.05
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide
SMILESO=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCc5ccccc5C4)c3)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C25H20Cl2N4O6S/c26-19-10-17(31-25(34)29-23(33)13-28-31)11-20(27)24(19)37-18-7-8-21(32)22(12-18)38(35,36)30-16-6-5-14-3-1-2-4-15(14)9-16/h1-4,7-8,10-13,16,30,32H,5-6,9H2,(H,29,33,34)
InChIKeyDUDWTAMSFHKUHY-UHFFFAOYSA-N
XLogP3.56
TPSA143.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.43
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide (CID 22339422) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide is O=c1cnn(-c2cc(Cl)c(Oc3ccc(O)c(S(=O)(=O)NC4CCc5ccccc5C4)c3)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide?
The InChIKey is DUDWTAMSFHKUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O6S/c26-19-10-17(31-25(34)29-23(33)13-28-31)11-20(27)24(19)37-18-7-8-21(32)22(12-18)38(35,36)30-16-6-5-14-3-1-2-4-15(14)9-16/h1-4,7-8,10-13,16,30,32H,5-6,9H2,(H,29,33,34).
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide has a molecular weight of 575.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-2-hydroxy-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide is sourced from PubChem (CID 22339422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).