N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

C30H36N6O6S2 — CID 135885163

IUPACN-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCc1cc(CNC2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)n(C)n1
InChIInChI=1S/C30H36N6O6S2/c1-18-15-20(36(5)33-18)17-31-30(14-13-29(2,3)4)22-10-8-7-9-21(22)26(37)25(27(30)38)28-32-23-12-11-19(34-43(6,39)40)16-24(23)44(41,42)35-28/h7-12,15-16,31,34,37H,13-14,17H2,1-6H3,(H,32,35)
InChIKeyFUXJWBITHXMZSO-UHFFFAOYSA-N
MW640.79 g/mol
LogP3.98
Rot. Bonds8

About N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide

N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (PubChem CID 135885163) has the molecular formula C30H36N6O6S2 and a molecular weight of 640.79 g/mol. Its IUPAC name is N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
PubChem CID135885163
Molecular FormulaC30H36N6O6S2
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC NameN-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
SMILESCc1cc(CNC2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)n(C)n1
InChIInChI=1S/C30H36N6O6S2/c1-18-15-20(36(5)33-18)17-31-30(14-13-29(2,3)4)22-10-8-7-9-21(22)26(37)25(27(30)38)28-32-23-12-11-19(34-43(6,39)40)16-24(23)44(41,42)35-28/h7-12,15-16,31,34,37H,13-14,17H2,1-6H3,(H,32,35)
InChIKeyFUXJWBITHXMZSO-UHFFFAOYSA-N
XLogP3.98
TPSA171.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.79
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide with MolForge

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Related Compounds

N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]benzamide
CID 11855096
tert-butyl N-[3-[(4R)-1-hydroxy-4-methyl-4-(3-methylbutyl)-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]carbamate
CID 135869452
N-benzyl-N-[1-(3,3-dimethylbutyl)-3-[7-(methanesulfonamido)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-2,4-dioxonaphthalen-1-yl]acetamide
CID 11853314
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-(4-hydroxy-2-oxo-1-phenyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135955764
N-[3-(4,4-dimethyl-1,3-dioxonaphthalen-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90821062
N-[3-[2-hydroxy-6-methyl-1-(3-methylbutyl)-4-oxoquinolizin-3-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135927858
N-[3-[(2S,7R)-3-[(2-bromophenyl)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 135887203
N-[3-[4-(2-cyclopentylethyl)-4-methyl-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 90811937
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-[(4R)-4-hydroxy-4-(3-methylbutyl)-1,3-dioxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 11857221
N-[3-[1-cyclopentyl-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-methyl-6-oxo-2H-pyridin-5-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide
CID 135949503

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide (CID 135885163) is N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is Cc1cc(CNC2(CCC(C)(C)C)C(=O)C(C3=NS(=O)(=O)c4cc(NS(C)(=O)=O)ccc4N3)=C(O)c3ccccc32)n(C)n1.
What is the InChIKey of N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
The InChIKey is FUXJWBITHXMZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6S2/c1-18-15-20(36(5)33-18)17-31-30(14-13-29(2,3)4)22-10-8-7-9-21(22)26(37)25(27(30)38)28-32-23-12-11-19(34-43(6,39)40)16-24(23)44(41,42)35-28/h7-12,15-16,31,34,37H,13-14,17H2,1-6H3,(H,32,35).
What are the key properties of N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide?
N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide has a molecular weight of 640.79 g/mol, XLogP of 3.98, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,3-dimethylbutyl)-4-[(2,5-dimethylpyrazol-3-yl)methylamino]-1-hydroxy-3-oxonaphthalen-2-yl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-7-yl]methanesulfonamide is sourced from PubChem (CID 135885163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).