N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide

C25H30N2O6S — CID 58195069

IUPACN-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide
SMILESCOc1c(NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc(N2CCC(=O)CC2=O)cc1C(C)(C)C
InChIInChI=1S/C25H30N2O6S/c1-25(2,3)20-12-18(27-11-10-19(28)14-22(27)29)13-21(23(20)33-4)26-24(30)17-8-6-16(7-9-17)15-34(5,31)32/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,26,30)
InChIKeyNVXSSFFCCWUYHI-UHFFFAOYSA-N
MW486.59 g/mol
LogP3.49
Rot. Bonds6

About N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide

N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide (PubChem CID 58195069) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide
PubChem CID58195069
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC NameN-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide
SMILESCOc1c(NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc(N2CCC(=O)CC2=O)cc1C(C)(C)C
InChIInChI=1S/C25H30N2O6S/c1-25(2,3)20-12-18(27-11-10-19(28)14-22(27)29)13-21(23(20)33-4)26-24(30)17-8-6-16(7-9-17)15-34(5,31)32/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,26,30)
InChIKeyNVXSSFFCCWUYHI-UHFFFAOYSA-N
XLogP3.49
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-hydroxy-N-[4-(2-methoxyethylsulfonylmethyl)phenyl]benzamide
CID 58195095
N-(4,5-dimethoxy-2-methylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 7751072
N-[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-hydroxyphenyl]-4-(methanesulfonamido)benzamide
CID 87256046
methyl 4-methyl-3-[[4-(methylsulfonylmethyl)benzoyl]amino]benzoate
CID 4822407
N-(4-chloro-2-methoxy-5-methylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 4783224
methyl N-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-N-methylsulfonylcarbamate
CID 67066514
N-(2-methoxy-5-nitrophenyl)-4-(methylsulfonylmethyl)benzamide
CID 51160494
N-(2,4-difluorophenyl)-4-(methylsulfonylmethyl)benzamide
CID 9095339
N-(2-acetylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 26067648
N-(2,5-dimethoxyphenyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 17416795
tert-butyl 4-[[4-(methylsulfonylmethyl)benzoyl]amino]piperidine-1-carboxylate
CID 55985019
ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
CID 67066418

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide (CID 58195069) is N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide is COc1c(NC(=O)c2ccc(CS(C)(=O)=O)cc2)cc(N2CCC(=O)CC2=O)cc1C(C)(C)C.
What is the InChIKey of N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide?
The InChIKey is NVXSSFFCCWUYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-25(2,3)20-12-18(27-11-10-19(28)14-22(27)29)13-21(23(20)33-4)26-24(30)17-8-6-16(7-9-17)15-34(5,31)32/h6-9,12-13H,10-11,14-15H2,1-5H3,(H,26,30).
What are the key properties of N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide?
N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide has a molecular weight of 486.59 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-5-(2,4-dioxopiperidin-1-yl)-2-methoxyphenyl]-4-(methylsulfonylmethyl)benzamide is sourced from PubChem (CID 58195069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).