N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide

C26H29N3O5S — CID 25234686

IUPACN-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)CC=C3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H29N3O5S/c1-26(2,3)22-14-19(29-11-10-23(30)28-25(29)31)13-21(24(22)34-4)17-8-9-20-16(12-17)6-7-18(20)15-27-35(5,32)33/h7-14,27H,6,15H2,1-5H3,(H,28,30,31)
InChIKeyNRKKCVNJJVPVTF-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.99
Rot. Bonds6

About N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide

N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide (PubChem CID 25234686) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide
PubChem CID25234686
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide
SMILESCOc1c(-c2ccc3c(c2)CC=C3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C
InChIInChI=1S/C26H29N3O5S/c1-26(2,3)22-14-19(29-11-10-23(30)28-25(29)31)13-21(24(22)34-4)17-8-9-20-16(12-17)6-7-18(20)15-27-35(5,32)33/h7-14,27H,6,15H2,1-5H3,(H,28,30,31)
InChIKeyNRKKCVNJJVPVTF-UHFFFAOYSA-N
XLogP2.99
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide (CID 25234686) is N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide is COc1c(-c2ccc3c(c2)CC=C3CNS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C.
What is the InChIKey of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide?
The InChIKey is NRKKCVNJJVPVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-26(2,3)22-14-19(29-11-10-23(30)28-25(29)31)13-21(24(22)34-4)17-8-9-20-16(12-17)6-7-18(20)15-27-35(5,32)33/h7-14,27H,6,15H2,1-5H3,(H,28,30,31).
What are the key properties of N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide?
N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-tert-butyl-5-(2,4-dioxopyrimidin-1-yl)-2-methoxyphenyl]-3H-inden-1-yl]methyl]methanesulfonamide is sourced from PubChem (CID 25234686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).