N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

C26H22FN3O6S2 — CID 54727992

IUPACN-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O6S2/c1-15-3-10-22-19(11-15)25(31)24(26(32)30(22)13-16-4-6-17(27)7-5-16)21-14-38(35,36)23-12-18(29-37(2,33)34)8-9-20(23)28-21/h3-12,14,28-29,31H,13H2,1-2H3
InChIKeyDNNRSPGHQMTJRO-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.77
Rot. Bonds5

About N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (PubChem CID 54727992) has the molecular formula C26H22FN3O6S2 and a molecular weight of 555.61 g/mol. Its IUPAC name is N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
PubChem CID54727992
Molecular FormulaC26H22FN3O6S2
Molecular Weight555.61 g/mol
Exact Mass555.09
IUPAC NameN-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
SMILESCc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)c(=O)n2Cc1ccc(F)cc1
InChIInChI=1S/C26H22FN3O6S2/c1-15-3-10-22-19(11-15)25(31)24(26(32)30(22)13-16-4-6-17(27)7-5-16)21-14-38(35,36)23-12-18(29-37(2,33)34)8-9-20(23)28-21/h3-12,14,28-29,31H,13H2,1-2H3
InChIKeyDNNRSPGHQMTJRO-UHFFFAOYSA-N
XLogP3.77
TPSA134.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[1-[(3-chloro-4-fluorophenyl)methyl]-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728009
N-[3-[2-tert-butyl-1-[(4-fluorophenyl)methyl]-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 68624430
3-[[3-(1,1-dioxo-4H-1λ6,4-benzothiazin-3-yl)-6-fluoro-4-hydroxy-2-oxoquinolin-1-yl]methyl]benzonitrile
CID 54735546
1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinoline-3-carboxylic acid
CID 54679961
N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-2H-1λ6,4-benzothiazin-7-yl]pyrrolidine-1-sulfonamide
CID 136635963
N-[3-[2-(2-ethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 71097630
N-[3-(2,2-dihydroxyethyl)-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 59853590
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2-phenyl-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135949444
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955970
N-[3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide
CID 54728379
N-[3-[(2S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.2.02,7]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 136992865
N-[3-[3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatetracyclo[6.3.1.02,7.09,11]dodec-5-en-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135887218

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide (CID 54727992) is N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is Cc1ccc2c(c1)c(O)c(C1=CS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N1)c(=O)n2Cc1ccc(F)cc1.
What is the InChIKey of N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
The InChIKey is DNNRSPGHQMTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O6S2/c1-15-3-10-22-19(11-15)25(31)24(26(32)30(22)13-16-4-6-17(27)7-5-16)21-14-38(35,36)23-12-18(29-37(2,33)34)8-9-20(23)28-21/h3-12,14,28-29,31H,13H2,1-2H3.
What are the key properties of N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide?
N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide has a molecular weight of 555.61 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-methyl-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1λ6,4-benzothiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 54727992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).