N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide

C26H28N4O5S — CID 67127255

IUPACN-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2cn(C)c(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C26H28N4O5S/c1-26(2,3)21-12-18(20-14-30(4)25(32)28-24(20)31)22-19(23(21)35-5)11-16(13-27-22)15-7-9-17(10-8-15)29-36(6,33)34/h7-14,29H,1-6H3,(H,28,31,32)
InChIKeyLDLOGOBTWGFPCG-UHFFFAOYSA-N
MW508.60 g/mol
LogP3.63
Rot. Bonds5

About N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide

N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide (PubChem CID 67127255) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide
PubChem CID67127255
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC NameN-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide
SMILESCOc1c(C(C)(C)C)cc(-c2cn(C)c(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12
InChIInChI=1S/C26H28N4O5S/c1-26(2,3)21-12-18(20-14-30(4)25(32)28-24(20)31)22-19(23(21)35-5)11-16(13-27-22)15-7-9-17(10-8-15)29-36(6,33)34/h7-14,29H,1-6H3,(H,28,31,32)
InChIKeyLDLOGOBTWGFPCG-UHFFFAOYSA-N
XLogP3.63
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide (CID 67127255) is N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide is COc1c(C(C)(C)C)cc(-c2cn(C)c(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12.
What is the InChIKey of N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide?
The InChIKey is LDLOGOBTWGFPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5S/c1-26(2,3)21-12-18(20-14-30(4)25(32)28-24(20)31)22-19(23(21)35-5)11-16(13-27-22)15-7-9-17(10-8-15)29-36(6,33)34/h7-14,29H,1-6H3,(H,28,31,32).
What are the key properties of N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide?
N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide has a molecular weight of 508.60 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-tert-butyl-5-methoxy-8-(1-methyl-2,4-dioxopyrimidin-5-yl)quinolin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 67127255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).