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

C52H44F6N6O14S4 — CID 159845468

IUPAC2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1c(O)c(Cc2ccc(F)c(F)c2)c2ccc(F)cn2c1=O.CS(=O)(=O)Cc1ccc(N)c(S(N)(=O)=O)c1.CS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(Cc3ccc(F)c(F)c3)c3ccc(F)cn3c1=O)N2
InChIInChI=1S/C25H18F3N3O6S2.C19H14F3NO4.C8H12N2O4S2/c1-38(34,35)12-14-3-6-19-21(10-14)39(36,37)30-24(29-19)22-23(32)16(8-13-2-5-17(27)18(28)9-13)20-7-4-15(26)11-31(20)25(22)33;1-2-27-19(26)16-17(24)12(7-10-3-5-13(21)14(22)8-10)15-6-4-11(20)9-23(15)18(16)25;1-15(11,12)5-6-2-3-7(9)8(4-6)16(10,13)14/h2-7,9-11,32H,8,12H2,1H3,(H,29,30);3-6,8-9,24H,2,7H2,1H3;2-4H,5,9H2,1H3,(H2,10,13,14)
InChIKeyIUVRWBFUHLGNIH-UHFFFAOYSA-N
MW1219.21 g/mol
LogP5.77
Rot. Bonds12

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

2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate (PubChem CID 159845468) has the molecular formula C52H44F6N6O14S4 and a molecular weight of 1219.21 g/mol. Its IUPAC name is 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Name2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
PubChem CID159845468
Molecular FormulaC52H44F6N6O14S4
Molecular Weight1219.21 g/mol
Exact Mass1218.17
IUPAC Name2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1c(O)c(Cc2ccc(F)c(F)c2)c2ccc(F)cn2c1=O.CS(=O)(=O)Cc1ccc(N)c(S(N)(=O)=O)c1.CS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(Cc3ccc(F)c(F)c3)c3ccc(F)cn3c1=O)N2
InChIInChI=1S/C25H18F3N3O6S2.C19H14F3NO4.C8H12N2O4S2/c1-38(34,35)12-14-3-6-19-21(10-14)39(36,37)30-24(29-19)22-23(32)16(8-13-2-5-17(27)18(28)9-13)20-7-4-15(26)11-31(20)25(22)33;1-2-27-19(26)16-17(24)12(7-10-3-5-13(21)14(22)8-10)15-6-4-11(20)9-23(15)18(16)25;1-15(11,12)5-6-2-3-7(9)8(4-6)16(10,13)14/h2-7,9-11,32H,8,12H2,1H3,(H,29,30);3-6,8-9,24H,2,7H2,1H3;2-4H,5,9H2,1H3,(H2,10,13,14)
InChIKeyIUVRWBFUHLGNIH-UHFFFAOYSA-N
XLogP5.77
TPSA322.71 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001219.21
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The IUPAC name of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate (CID 159845468) is 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1c(O)c(Cc2ccc(F)c(F)c2)c2ccc(F)cn2c1=O.CS(=O)(=O)Cc1ccc(N)c(S(N)(=O)=O)c1.CS(=O)(=O)Cc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(Cc3ccc(F)c(F)c3)c3ccc(F)cn3c1=O)N2.
What is the InChIKey of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
The InChIKey is IUVRWBFUHLGNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O6S2.C19H14F3NO4.C8H12N2O4S2/c1-38(34,35)12-14-3-6-19-21(10-14)39(36,37)30-24(29-19)22-23(32)16(8-13-2-5-17(27)18(28)9-13)20-7-4-15(26)11-31(20)25(22)33;1-2-27-19(26)16-17(24)12(7-10-3-5-13(21)14(22)8-10)15-6-4-11(20)9-23(15)18(16)25;1-15(11,12)5-6-2-3-7(9)8(4-6)16(10,13)14/h2-7,9-11,32H,8,12H2,1H3,(H,29,30);3-6,8-9,24H,2,7H2,1H3;2-4H,5,9H2,1H3,(H2,10,13,14).
What are the key properties of 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate?
2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate has a molecular weight of 1219.21 g/mol, XLogP of 5.77, 12 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(methylsulfonylmethyl)benzenesulfonamide;1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-3-[7-(methylsulfonylmethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]quinolizin-4-one;ethyl 1-[(3,4-difluorophenyl)methyl]-7-fluoro-2-hydroxy-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 159845468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).