4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one

C28H30N6O7S2 — CID 135410993

IUPAC4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCOc1ccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1
InChIInChI=1S/C28H30N6O7S2/c1-17(2)12-14-34-27-21(5-4-13-29-27)25(35)24(28(34)36)26-31-22-11-8-19(15-23(22)42(37,38)33-26)32-43(39,40)30-16-18-6-9-20(41-3)10-7-18/h4-11,13,15,17,30,32,35H,12,14,16H2,1-3H3,(H,31,33)
InChIKeyODGIDYPLDCUVLP-UHFFFAOYSA-N
MW626.72 g/mol
LogP3.16
Rot. Bonds10

About 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one

4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one (PubChem CID 135410993) has the molecular formula C28H30N6O7S2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one
PubChem CID135410993
Molecular FormulaC28H30N6O7S2
Molecular Weight626.72 g/mol
Exact Mass626.16
IUPAC Name4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one
SMILESCOc1ccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1
InChIInChI=1S/C28H30N6O7S2/c1-17(2)12-14-34-27-21(5-4-13-29-27)25(35)24(28(34)36)26-31-22-11-8-19(15-23(22)42(37,38)33-26)32-43(39,40)30-16-18-6-9-20(41-3)10-7-18/h4-11,13,15,17,30,32,35H,12,14,16H2,1-3H3,(H,31,33)
InChIKeyODGIDYPLDCUVLP-UHFFFAOYSA-N
XLogP3.16
TPSA181.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.72
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The IUPAC name of 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one (CID 135410993) is 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one.
What is the SMILES notation for 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The canonical SMILES for 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one is COc1ccc(CNS(=O)(=O)Nc2ccc3c(c2)S(=O)(=O)N=C(c2c(O)c4cccnc4n(CCC(C)C)c2=O)N3)cc1.
What is the InChIKey of 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
The InChIKey is ODGIDYPLDCUVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O7S2/c1-17(2)12-14-34-27-21(5-4-13-29-27)25(35)24(28(34)36)26-31-22-11-8-19(15-23(22)42(37,38)33-26)32-43(39,40)30-16-18-6-9-20(41-3)10-7-18/h4-11,13,15,17,30,32,35H,12,14,16H2,1-3H3,(H,31,33).
What are the key properties of 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one?
4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one has a molecular weight of 626.72 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[7-[(4-methoxyphenyl)methylsulfamoylamino]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl]-1-(3-methylbutyl)-1,8-naphthyridin-2-one is sourced from PubChem (CID 135410993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).