3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide

C22H26N4O5S — CID 67066484

IUPAC3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C22H26N4O5S/c1-22(2,3)15-11-14(12-18(13-15)26-10-9-19(27)24-21(26)29)20(28)23-16-5-7-17(8-6-16)25-32(4,30)31/h5-8,11-13,25H,9-10H2,1-4H3,(H,23,28)(H,24,27,29)
InChIKeyOWEPRGKXOWOPMI-UHFFFAOYSA-N
MW458.54 g/mol
LogP3.05
Rot. Bonds5

About 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide

3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide (PubChem CID 67066484) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
PubChem CID67066484
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
SMILESCC(C)(C)c1cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)c1
InChIInChI=1S/C22H26N4O5S/c1-22(2,3)15-11-14(12-18(13-15)26-10-9-19(27)24-21(26)29)20(28)23-16-5-7-17(8-6-16)25-32(4,30)31/h5-8,11-13,25H,9-10H2,1-4H3,(H,23,28)(H,24,27,29)
InChIKeyOWEPRGKXOWOPMI-UHFFFAOYSA-N
XLogP3.05
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide with MolForge

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Related Compounds

3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 42600064
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
CID 87256046
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
CID 67066514
[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]carbamic acid
CID 123664379
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
4-(methanesulfonamido)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2978605
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
CID 67066418
3,5-ditert-butyl-N-(4-sulfamoylphenyl)benzamide
CID 2322744
1-(4-methylsulfonylphenyl)-1,3-diazinane-2,4-dione
CID 177010511
3-tert-butyl-5-(2,6-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 87454774

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide (CID 67066484) is 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide is CC(C)(C)c1cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)cc(N2CCC(=O)NC2=O)c1.
What is the InChIKey of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide?
The InChIKey is OWEPRGKXOWOPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-22(2,3)15-11-14(12-18(13-15)26-10-9-19(27)24-21(26)29)20(28)23-16-5-7-17(8-6-16)25-32(4,30)31/h5-8,11-13,25H,9-10H2,1-4H3,(H,23,28)(H,24,27,29).
What are the key properties of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide?
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide has a molecular weight of 458.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide is sourced from PubChem (CID 67066484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).