sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide

C26H26N3NaO5S — CID 86291590

IUPACsodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
SMILESCOc1c(-c2ccc3cc([N-]S(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.[Na+]
InChIInChI=1S/C26H26N3O5S.Na/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;/h6-15H,1-5H3,(H,27,30,31);/q-1;+1
InChIKeyVZCGKKLFRJCTFM-UHFFFAOYSA-N
MW515.57 g/mol
LogP1.62
Rot. Bonds5

About sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide

sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide (PubChem CID 86291590) has the molecular formula C26H26N3NaO5S and a molecular weight of 515.57 g/mol. Its IUPAC name is sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide.

Molecular Properties

Compound Namesodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
PubChem CID86291590
Molecular FormulaC26H26N3NaO5S
Molecular Weight515.57 g/mol
Exact Mass515.15
IUPAC Namesodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide
SMILESCOc1c(-c2ccc3cc([N-]S(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.[Na+]
InChIInChI=1S/C26H26N3O5S.Na/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;/h6-15H,1-5H3,(H,27,30,31);/q-1;+1
InChIKeyVZCGKKLFRJCTFM-UHFFFAOYSA-N
XLogP1.62
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide?
The IUPAC name of sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide (CID 86291590) is sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide.
What is the SMILES notation for sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide?
The canonical SMILES for sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide is COc1c(-c2ccc3cc([N-]S(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.[Na+].
What is the InChIKey of sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide?
The InChIKey is VZCGKKLFRJCTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N3O5S.Na/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;/h6-15H,1-5H3,(H,27,30,31);/q-1;+1.
What are the key properties of sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide?
sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide has a molecular weight of 515.57 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [6-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]naphthalen-2-yl]-methylsulfonylazanide is sourced from PubChem (CID 86291590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).