3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

C23H24FN3O6S2 — CID 135442742

IUPAC3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3N2)=C(O)c2cc(F)ccc21
InChIInChI=1S/C23H24FN3O6S2/c1-3-9-23(10-4-2)16-7-5-13(24)11-15(16)20(28)19(21(23)29)22-26-17-8-6-14(34(25,30)31)12-18(17)35(32,33)27-22/h5-8,11-12,28H,3-4,9-10H2,1-2H3,(H,26,27)(H2,25,30,31)
InChIKeyQTLQOLRPYACFGT-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.38
Rot. Bonds6

About 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide

3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 135442742) has the molecular formula C23H24FN3O6S2 and a molecular weight of 521.59 g/mol. Its IUPAC name is 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID135442742
Molecular FormulaC23H24FN3O6S2
Molecular Weight521.59 g/mol
Exact Mass521.11
IUPAC Name3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide
SMILESCCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3N2)=C(O)c2cc(F)ccc21
InChIInChI=1S/C23H24FN3O6S2/c1-3-9-23(10-4-2)16-7-5-13(24)11-15(16)20(28)19(21(23)29)22-26-17-8-6-14(34(25,30)31)12-18(17)35(32,33)27-22/h5-8,11-12,28H,3-4,9-10H2,1-2H3,(H,26,27)(H2,25,30,31)
InChIKeyQTLQOLRPYACFGT-UHFFFAOYSA-N
XLogP3.38
TPSA155.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide (CID 135442742) is 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is CCCC1(CCC)C(=O)C(C2=NS(=O)(=O)c3cc(S(N)(=O)=O)ccc3N2)=C(O)c2cc(F)ccc21.
What is the InChIKey of 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is QTLQOLRPYACFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O6S2/c1-3-9-23(10-4-2)16-7-5-13(24)11-15(16)20(28)19(21(23)29)22-26-17-8-6-14(34(25,30)31)12-18(17)35(32,33)27-22/h5-8,11-12,28H,3-4,9-10H2,1-2H3,(H,26,27)(H2,25,30,31).
What are the key properties of 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide?
3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 521.59 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-1-hydroxy-3-oxo-4,4-dipropylnaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 135442742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).