methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate

C25H30N4O8S — CID 67066514

IUPACmethyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
SMILESCOC(=O)N(c1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H30N4O8S/c1-25(2,3)19-14-17(28-12-11-20(30)27-23(28)32)13-18(21(19)36-4)22(31)26-15-7-9-16(10-8-15)29(24(33)37-5)38(6,34)35/h7-10,13-14H,11-12H2,1-6H3,(H,26,31)(H,27,30,32)
InChIKeyAILGYYYDVVKZPE-UHFFFAOYSA-N
MW546.60 g/mol
LogP3.22
Rot. Bonds6

About methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate

methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate (PubChem CID 67066514) has the molecular formula C25H30N4O8S and a molecular weight of 546.60 g/mol. Its IUPAC name is methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate.

Molecular Properties

Compound Namemethyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
PubChem CID67066514
Molecular FormulaC25H30N4O8S
Molecular Weight546.60 g/mol
Exact Mass546.18
IUPAC Namemethyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
SMILESCOC(=O)N(c1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H30N4O8S/c1-25(2,3)19-14-17(28-12-11-20(30)27-23(28)32)13-18(21(19)36-4)22(31)26-15-7-9-16(10-8-15)29(24(33)37-5)38(6,34)35/h7-10,13-14H,11-12H2,1-6H3,(H,26,31)(H,27,30,32)
InChIKeyAILGYYYDVVKZPE-UHFFFAOYSA-N
XLogP3.22
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]carbamic acid
CID 123664379
N-[5-[bis(methylsulfonyl)amino]-2-pyridinyl]-3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzamide
CID 90105304
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]-2-methoxy-N-methylbenzamide
CID 42599815
ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
CID 67066418
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxy-N-[4-(methanesulfonamido)phenyl]benzamide
CID 42600064
1-[3-tert-butyl-5-[[4-[[2-carboxybutyl(sulfinato)amino]methyl]phenyl]carbamoyl]-4-methoxyphenyl]-2,4-dioxo-1,3-diazinane
CID 90106041
3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-N-[4-(methanesulfonamido)phenyl]benzamide
CID 67066484
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
CID 87256046
N-[[4-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2,6-difluorophenyl]methylideneamino]methanesulfonamide
CID 67066534
N-[[5-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxyphenyl]-2-methoxyphenyl]methylideneamino]methanesulfonamide
CID 67066379
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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate?
The IUPAC name of methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate (CID 67066514) is methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate.
What is the SMILES notation for methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate?
The canonical SMILES for methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate is COC(=O)N(c1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1)S(C)(=O)=O.
What is the InChIKey of methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate?
The InChIKey is AILGYYYDVVKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O8S/c1-25(2,3)19-14-17(28-12-11-20(30)27-23(28)32)13-18(21(19)36-4)22(31)26-15-7-9-16(10-8-15)29(24(33)37-5)38(6,34)35/h7-10,13-14H,11-12H2,1-6H3,(H,26,31)(H,27,30,32).
What are the key properties of methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate?
methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate has a molecular weight of 546.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate is sourced from PubChem (CID 67066514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).