N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide

C26H27N3O5S — CID 59614553

IUPACN-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C26H27N3O5S/c1-26(2,3)21-15-22(29-13-12-23(30)27-25(29)31)19-11-8-17(14-20(19)24(21)34-4)16-6-9-18(10-7-16)28-35(5,32)33/h6-15,28H,1-5H3,(H,27,30,31)
InChIKeyZFEJQHCMUOAXSF-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.02
Rot. Bonds5

About N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide

N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide (PubChem CID 59614553) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide
PubChem CID59614553
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC NameN-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C26H27N3O5S/c1-26(2,3)21-15-22(29-13-12-23(30)27-25(29)31)19-11-8-17(14-20(19)24(21)34-4)16-6-9-18(10-7-16)28-35(5,32)33/h6-15,28H,1-5H3,(H,27,30,31)
InChIKeyZFEJQHCMUOAXSF-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide (CID 59614553) is N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide is COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ccc(-c3ccc(NS(C)(=O)=O)cc3)cc12.
What is the InChIKey of N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide?
The InChIKey is ZFEJQHCMUOAXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-26(2,3)21-15-22(29-13-12-23(30)27-25(29)31)19-11-8-17(14-20(19)24(21)34-4)16-6-9-18(10-7-16)28-35(5,32)33/h6-15,28H,1-5H3,(H,27,30,31).
What are the key properties of N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide?
N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide 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 N-[4-[7-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-8-methoxynaphthalen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59614553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).