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

C22H26N4O6S — CID 87256046

IUPACN-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
SMILESCC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1O
InChIInChI=1S/C22H26N4O6S/c1-22(2,3)16-11-15(26-10-9-18(27)24-21(26)30)12-17(19(16)28)23-20(29)13-5-7-14(8-6-13)25-33(4,31)32/h5-8,11-12,25,28H,9-10H2,1-4H3,(H,23,29)(H,24,27,30)
InChIKeyYYJKXGFIVUSLFA-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.76
Rot. Bonds5

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

N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide (PubChem CID 87256046) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
PubChem CID87256046
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC NameN-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
SMILESCC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1O
InChIInChI=1S/C22H26N4O6S/c1-22(2,3)16-11-15(26-10-9-18(27)24-21(26)30)12-17(19(16)28)23-20(29)13-5-7-14(8-6-13)25-33(4,31)32/h5-8,11-12,25,28H,9-10H2,1-4H3,(H,23,29)(H,24,27,30)
InChIKeyYYJKXGFIVUSLFA-UHFFFAOYSA-N
XLogP2.76
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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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
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
CID 67066484
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
CID 71027908
3-tert-butyl-5-(2,6-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 87454774
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
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
3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoic acid
CID 108766490
ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
CID 67066418
N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide
CID 90105304
N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide
CID 58195069

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide (CID 87256046) is N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide is CC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(NC(=O)c2ccc(NS(C)(=O)=O)cc2)c1O.
What is the InChIKey of N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide?
The InChIKey is YYJKXGFIVUSLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-22(2,3)16-11-15(26-10-9-18(27)24-21(26)30)12-17(19(16)28)23-20(29)13-5-7-14(8-6-13)25-33(4,31)32/h5-8,11-12,25,28H,9-10H2,1-4H3,(H,23,29)(H,24,27,30).
What are the key properties of N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide?
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide has a molecular weight of 474.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 87256046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).