N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide

C24H28FN3O4S — CID 144982390

IUPACN-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide
SMILESCOc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1/C=C/c1ccc(NS(C)=O)cc1
InChIInChI=1S/C24H28FN3O4S/c1-24(2,3)18-14-19(28-13-12-20(29)26-23(28)30)21(25)17(22(18)32-4)11-8-15-6-9-16(10-7-15)27-33(5)31/h6-11,14,27H,12-13H2,1-5H3,(H,26,29,30)/b11-8+
InChIKeyQVZCYEVULGWHMS-DHZHZOJOSA-N
MW473.57 g/mol
LogP4.45
Rot. Bonds6

About N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide

N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide (PubChem CID 144982390) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide
PubChem CID144982390
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC NameN-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide
SMILESCOc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1/C=C/c1ccc(NS(C)=O)cc1
InChIInChI=1S/C24H28FN3O4S/c1-24(2,3)18-14-19(28-13-12-20(29)26-23(28)30)21(25)17(22(18)32-4)11-8-15-6-9-16(10-7-15)27-33(5)31/h6-11,14,27H,12-13H2,1-5H3,(H,26,29,30)/b11-8+
InChIKeyQVZCYEVULGWHMS-DHZHZOJOSA-N
XLogP4.45
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]-1,3-benzothiazol-5-yl]methanesulfonamide
CID 118612705
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)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
CID 67066534
N-[[3-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]phenyl]methylideneamino]methanesulfonamide
CID 67066583
[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]carbamic acid
CID 123664379
N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
CID 67066379
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
ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
CID 67066418
N-[4-[(E)-2-[3-tert-butyl-5-(5-fluoro-2-oxo-1H-pyridin-3-yl)-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
CID 67070065
1-[5-methoxy-3-(4-methylphenyl)-6-(trifluoromethyl)quinolin-8-yl]-1,3-diazinane-2,4-dione
CID 91523205
2-[5-(2,4-dioxo-1,3-diazinan-1-yl)-3-[6-(methanesulfonamido)naphthalen-2-yl]-2-methoxyphenyl]-2-methylpropanoic acid
CID 74411338

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide?
The IUPAC name of 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) is N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide.
What is the SMILES notation for N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide?
The canonical SMILES for N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide is COc1c(C(C)(C)C)cc(N2CCC(=O)NC2=O)c(F)c1/C=C/c1ccc(NS(C)=O)cc1.
What is the InChIKey of N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide?
The InChIKey is QVZCYEVULGWHMS-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-24(2,3)18-14-19(28-13-12-20(29)26-23(28)30)21(25)17(22(18)32-4)11-8-15-6-9-16(10-7-15)27-33(5)31/h6-11,14,27H,12-13H2,1-5H3,(H,26,29,30)/b11-8+.
What are the key properties of N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide?
N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide has a molecular weight of 473.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[5-tert-butyl-3-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluoro-6-methoxyphenyl]ethenyl]phenyl]methanesulfinamide is sourced from PubChem (CID 144982390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).