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

C23H28N4O5S — CID 67066583

IUPACN-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
SMILESCOc1c(-c2cccc(C=NNS(C)(=O)=O)c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
InChIInChI=1S/C23H28N4O5S/c1-23(2,3)19-13-17(27-10-9-20(28)25-22(27)29)12-18(21(19)32-4)16-8-6-7-15(11-16)14-24-26-33(5,30)31/h6-8,11-14,26H,9-10H2,1-5H3,(H,25,28,29)
InChIKeyCPIZZHKKVUIANU-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.99
Rot. Bonds6

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

N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide (PubChem CID 67066583) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
PubChem CID67066583
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC NameN-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
SMILESCOc1c(-c2cccc(C=NNS(C)(=O)=O)c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C
InChIInChI=1S/C23H28N4O5S/c1-23(2,3)19-13-17(27-10-9-20(28)25-22(27)29)12-18(21(19)32-4)16-8-6-7-15(11-16)14-24-26-33(5,30)31/h6-8,11-14,26H,9-10H2,1-5H3,(H,25,28,29)
InChIKeyCPIZZHKKVUIANU-UHFFFAOYSA-N
XLogP2.99
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
CID 67066379
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-[(E)-2-[3-[3-tert-butyl-5-(2,4-dioxo-1H-pyrimidin-3-yl)-2-methoxyphenyl]phenyl]ethylideneamino]methanesulfonamide
CID 87454694
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-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide
CID 144982390
N-[3-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-oxazol-5-yl]phenyl]methanesulfonamide
CID 118612700
N-[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]-3-chlorophenyl]methanesulfonamide
CID 71027908
3-tert-butyl-5-(2,4-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-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide?
The IUPAC name of N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide (CID 67066583) is N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide.
What is the SMILES notation for N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide?
The canonical SMILES for N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide is COc1c(-c2cccc(C=NNS(C)(=O)=O)c2)cc(N2CCC(=O)NC2=O)cc1C(C)(C)C.
What is the InChIKey of N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide?
The InChIKey is CPIZZHKKVUIANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-23(2,3)19-13-17(27-10-9-20(28)25-22(27)29)12-18(21(19)32-4)16-8-6-7-15(11-16)14-24-26-33(5,30)31/h6-8,11-14,26H,9-10H2,1-5H3,(H,25,28,29).
What are the key properties of N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide?
N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide has a molecular weight of 472.57 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide is sourced from PubChem (CID 67066583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).