N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide

C26H27N3O6S — CID 25234043

IUPACN-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO
InChIInChI=1S/C26H27N3O6S/c1-26(2,15-30)22-14-20(29-10-9-23(31)27-25(29)32)13-21(24(22)35-3)18-6-5-17-12-19(28-36(4,33)34)8-7-16(17)11-18/h5-14,28,30H,15H2,1-4H3,(H,27,31,32)
InChIKeyQNBYHXKNWCQTLS-UHFFFAOYSA-N
MW509.58 g/mol
LogP3.00
Rot. Bonds7

About N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide

N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 25234043) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID25234043
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC NameN-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide
SMILESCOc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO
InChIInChI=1S/C26H27N3O6S/c1-26(2,15-30)22-14-20(29-10-9-23(31)27-25(29)32)13-21(24(22)35-3)18-6-5-17-12-19(28-36(4,33)34)8-7-16(17)11-18/h5-14,28,30H,15H2,1-4H3,(H,27,31,32)
InChIKeyQNBYHXKNWCQTLS-UHFFFAOYSA-N
XLogP3.00
TPSA130.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide (CID 25234043) is N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)CO.
What is the InChIKey of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is QNBYHXKNWCQTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-26(2,15-30)22-14-20(29-10-9-23(31)27-25(29)32)13-21(24(22)35-3)18-6-5-17-12-19(28-36(4,33)34)8-7-16(17)11-18/h5-14,28,30H,15H2,1-4H3,(H,27,31,32).
What are the key properties of N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide?
N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 509.58 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(2,4-dioxopyrimidin-1-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-2-methoxyphenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 25234043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).