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

C22H26N4O6S — CID 42600064

IUPAC3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
SMILESCC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c1O
InChIInChI=1S/C22H26N4O6S/c1-22(2,3)17-12-15(26-10-9-18(27)24-21(26)30)11-16(19(17)28)20(29)23-13-5-7-14(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)
InChIKeyOKUCEZZUBCDKMY-UHFFFAOYSA-N
MW474.54 g/mol
LogP2.76
Rot. Bonds5

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

3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide (PubChem CID 42600064) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide.

Molecular Properties

Compound Name3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
PubChem CID42600064
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
SMILESCC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c1O
InChIInChI=1S/C22H26N4O6S/c1-22(2,3)17-12-15(26-10-9-18(27)24-21(26)30)11-16(19(17)28)20(29)23-13-5-7-14(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)
InChIKeyOKUCEZZUBCDKMY-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

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Related Compounds

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]benzamide
CID 67066484
3-tert-butyl-5-(2,6-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 87454774
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]carbamic acid
CID 123664379
methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
CID 67066514
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-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
CID 71027908
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide
CID 58195095
1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane
CID 90106041

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide?
The IUPAC name of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide (CID 42600064) is 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide.
What is the SMILES notation for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide?
The canonical SMILES for 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide is CC(C)(C)c1cc(N2CCC(=O)NC2=O)cc(C(=O)Nc2ccc(NS(C)(=O)=O)cc2)c1O.
What is the InChIKey of 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide?
The InChIKey is OKUCEZZUBCDKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-22(2,3)17-12-15(26-10-9-18(27)24-21(26)30)11-16(19(17)28)20(29)23-13-5-7-14(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 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide?
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]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 3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide is sourced from PubChem (CID 42600064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).