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Dasabuvir

C26H27N3O5S — CID 56640146

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
InChIKeyNBRBXGKOEOGLOI-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.02
Rot. Bonds5

About Dasabuvir

Dasabuvir (PubChem CID 56640146) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameDasabuvir
PubChem CID56640146
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31)
InChIKeyNBRBXGKOEOGLOI-UHFFFAOYSA-N
XLogP4.02
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(E)-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydroinden-1-ylidene]amino]methanesulfonamide
CID 25234281
(E)-N-(4-(3-tert-butyl-5-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-2-methoxystyryl)phenyl)methanesulfonamide
CID 25234639
N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxy-2-naphthyl]phenyl]methanesulfonamide
CID 59614553
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methyl]methanesulfonamide
CID 25234361
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-1-methyl-2,3-dihydroinden-1-yl]methyl]methanesulfonamide
CID 25234444
N'-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-2,3-dihydro-1H-inden-1-yl]methanesulfonohydrazide
CID 25234446
N-[4-[(E)-2-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]ethenyl]-2-fluorophenyl]methanesulfonamide
CID 25234655
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide
CID 25234686
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]-N-methylmethanesulfonamide
CID 25234687
N-[2-[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]propan-2-yl]methanesulfonamide
CID 25234688
(e)-n-(4-(3-Tert-butyl-5-(5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-2-methoxystyryl)phenyl)methanesulfonamide
CID 25234725

Frequently Asked Questions

What is the IUPAC name of Dasabuvir?
The IUPAC name of Dasabuvir (CID 56640146) is N-[6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for Dasabuvir?
The canonical SMILES for Dasabuvir is COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of Dasabuvir?
The InChIKey is NBRBXGKOEOGLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-26(2,3)22-15-20(29-11-10-23(30)27-25(29)31)14-21(24(22)34-4)18-7-6-17-13-19(28-35(5,32)33)9-8-16(17)12-18/h6-15,28H,1-5H3,(H,27,30,31).
What are the key properties of Dasabuvir?
Dasabuvir has a molecular weight of 493.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Dasabuvir is sourced from PubChem (CID 56640146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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