2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate

C70H88F3N7O19S4 — CID 160646517

IUPAC2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
SMILESCC(C)(C)CCc1c(O)c(C2=NS(=O)(=O)c3cc(CS(C)(=O)=O)ccc3N2)c(=O)n2cc(F)ccc12.CCOC(=O)C(C(=O)OCC)C(=O)C(CCC(C)(C)C)c1ccc(F)cn1.CCOC(=O)c1c(O)c(CCC(C)(C)C)c2ccc(F)cn2c1=O.CS(=O)(=O)Cc1ccc(N)c(S(N)(=O)=O)c1
InChIInChI=1S/C24H26FN3O6S2.C20H28FNO5.C18H22FNO4.C8H12N2O4S2/c1-24(2,3)10-9-16-18-8-6-15(25)12-28(18)23(30)20(21(16)29)22-26-17-7-5-14(13-35(4,31)32)11-19(17)36(33,34)27-22;1-6-26-18(24)16(19(25)27-7-2)17(23)14(10-11-20(3,4)5)15-9-8-13(21)12-22-15;1-5-24-17(23)14-15(21)12(8-9-18(2,3)4)13-7-6-11(19)10-20(13)16(14)22;1-15(11,12)5-6-2-3-7(9)8(4-6)16(10,13)14/h5-8,11-12,29H,9-10,13H2,1-4H3,(H,26,27);8-9,12,14,16H,6-7,10-11H2,1-5H3;6-7,10,21H,5,8-9H2,1-4H3;2-4H,5,9H2,1H3,(H2,10,13,14)
InChIKeyUHFVTWNSGTWRBY-UHFFFAOYSA-N
MW1516.77 g/mol
LogP9.43
Rot. Bonds21

About 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate

2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate (PubChem CID 160646517) has the molecular formula C70H88F3N7O19S4 and a molecular weight of 1516.77 g/mol. Its IUPAC name is 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Name2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
PubChem CID160646517
Molecular FormulaC70H88F3N7O19S4
Molecular Weight1516.77 g/mol
Exact Mass1515.50
IUPAC Name2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
SMILESCC(C)(C)CCc1c(O)c(C2=NS(=O)(=O)c3cc(CS(C)(=O)=O)ccc3N2)c(=O)n2cc(F)ccc12.CCOC(=O)C(C(=O)OCC)C(=O)C(CCC(C)(C)C)c1ccc(F)cn1.CCOC(=O)c1c(O)c(CCC(C)(C)C)c2ccc(F)cn2c1=O.CS(=O)(=O)Cc1ccc(N)c(S(N)(=O)=O)c1
InChIInChI=1S/C24H26FN3O6S2.C20H28FNO5.C18H22FNO4.C8H12N2O4S2/c1-24(2,3)10-9-16-18-8-6-15(25)12-28(18)23(30)20(21(16)29)22-26-17-7-5-14(13-35(4,31)32)11-19(17)36(33,34)27-22;1-6-26-18(24)16(19(25)27-7-2)17(23)14(10-11-20(3,4)5)15-9-8-13(21)12-22-15;1-5-24-17(23)14-15(21)12(8-9-18(2,3)4)13-7-6-11(19)10-20(13)16(14)22;1-15(11,12)5-6-2-3-7(9)8(4-6)16(10,13)14/h5-8,11-12,29H,9-10,13H2,1-4H3,(H,26,27);8-9,12,14,16H,6-7,10-11H2,1-5H3;6-7,10,21H,5,8-9H2,1-4H3;2-4H,5,9H2,1H3,(H2,10,13,14)
InChIKeyUHFVTWNSGTWRBY-UHFFFAOYSA-N
XLogP9.43
TPSA405.27 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001516.77
LogP ≤ 59.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The IUPAC name of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate (CID 160646517) is 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate is CC(C)(C)CCc1c(O)c(C2=NS(=O)(=O)c3cc(CS(C)(=O)=O)ccc3N2)c(=O)n2cc(F)ccc12.CCOC(=O)C(C(=O)OCC)C(=O)C(CCC(C)(C)C)c1ccc(F)cn1.CCOC(=O)c1c(O)c(CCC(C)(C)C)c2ccc(F)cn2c1=O.CS(=O)(=O)Cc1ccc(N)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The InChIKey is UHFVTWNSGTWRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O6S2.C20H28FNO5.C18H22FNO4.C8H12N2O4S2/c1-24(2,3)10-9-16-18-8-6-15(25)12-28(18)23(30)20(21(16)29)22-26-17-7-5-14(13-35(4,31)32)11-19(17)36(33,34)27-22;1-6-26-18(24)16(19(25)27-7-2)17(23)14(10-11-20(3,4)5)15-9-8-13(21)12-22-15;1-5-24-17(23)14-15(21)12(8-9-18(2,3)4)13-7-6-11(19)10-20(13)16(14)22;1-15(11,12)5-6-2-3-7(9)8(4-6)16(10,13)14/h5-8,11-12,29H,9-10,13H2,1-4H3,(H,26,27);8-9,12,14,16H,6-7,10-11H2,1-5H3;6-7,10,21H,5,8-9H2,1-4H3;2-4H,5,9H2,1H3,(H2,10,13,14).
What are the key properties of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate has a molecular weight of 1516.77 g/mol, XLogP of 9.43, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;diethyl 2-[2-(5-fluoro-2-pyridinyl)-5,5-dimethylhexanoyl]propanedioate;1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-(3,3-dimethylbutyl)-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 160646517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).