N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide

C24H30N4O6S — CID 67066379

IUPACN-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
SMILESCOc1ccc(-c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1C=NNS(C)(=O)=O
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)19-13-17(28-10-9-21(29)26-23(28)30)12-18(22(19)34-5)15-7-8-20(33-4)16(11-15)14-25-27-35(6,31)32/h7-8,11-14,27H,9-10H2,1-6H3,(H,26,29,30)
InChIKeyJOIFILCBYLBHCA-UHFFFAOYSA-N
MW502.59 g/mol
LogP3.00
Rot. Bonds7

About N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide

N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide (PubChem CID 67066379) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
PubChem CID67066379
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC NameN-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
SMILESCOc1ccc(-c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1C=NNS(C)(=O)=O
InChIInChI=1S/C24H30N4O6S/c1-24(2,3)19-13-17(28-10-9-21(29)26-23(28)30)12-18(22(19)34-5)15-7-8-20(33-4)16(11-15)14-25-27-35(6,31)32/h7-8,11-14,27H,9-10H2,1-6H3,(H,26,29,30)
InChIKeyJOIFILCBYLBHCA-UHFFFAOYSA-N
XLogP3.00
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide with MolForge

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Related Compounds

N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
CID 67066583
N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
CID 67066534
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338
N-[6-[3-tert-butyl-2-methoxy-5-(2-oxoimidazolidin-1-yl)phenyl]naphthalen-2-yl]methanesulfonamide
CID 46932009
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
N-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide
CID 87454694
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
N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide
CID 144982390
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 42600064

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide?
The IUPAC name of N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide (CID 67066379) is N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide.
What is the SMILES notation for N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide?
The canonical SMILES for N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide is COc1ccc(-c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1C=NNS(C)(=O)=O.
What is the InChIKey of N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide?
The InChIKey is JOIFILCBYLBHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-24(2,3)19-13-17(28-10-9-21(29)26-23(28)30)12-18(22(19)34-5)15-7-8-20(33-4)16(11-15)14-25-27-35(6,31)32/h7-8,11-14,27H,9-10H2,1-6H3,(H,26,29,30).
What are the key properties of N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide?
N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide has a molecular weight of 502.59 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide is sourced from PubChem (CID 67066379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).