N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide

C32H34ClN5O6S — CID 20722576

IUPACN-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
SMILESCc1ccc(OCCCN2C(C(C(=O)Nc3cc(Cl)ccc3C)N3C(=O)NC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C32H34ClN5O6S/c1-19-11-14-25(21(3)17-19)44-16-8-15-37-28(34-23-9-6-7-10-26(23)45(37,42)43)27(38-30(40)32(4,5)36-31(38)41)29(39)35-24-18-22(33)13-12-20(24)2/h6-7,9-14,17-18,27H,8,15-16H2,1-5H3,(H,35,39)(H,36,41)
InChIKeyPXTIYADQJBKXRA-UHFFFAOYSA-N
MW652.17 g/mol
LogP5.11
Rot. Bonds9

About N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide

N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide (PubChem CID 20722576) has the molecular formula C32H34ClN5O6S and a molecular weight of 652.17 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
PubChem CID20722576
Molecular FormulaC32H34ClN5O6S
Molecular Weight652.17 g/mol
Exact Mass651.19
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide
SMILESCc1ccc(OCCCN2C(C(C(=O)Nc3cc(Cl)ccc3C)N3C(=O)NC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1
InChIInChI=1S/C32H34ClN5O6S/c1-19-11-14-25(21(3)17-19)44-16-8-15-37-28(34-23-9-6-7-10-26(23)45(37,42)43)27(38-30(40)32(4,5)36-31(38)41)29(39)35-24-18-22(33)13-12-20(24)2/h6-7,9-14,17-18,27H,8,15-16H2,1-5H3,(H,35,39)(H,36,41)
InChIKeyPXTIYADQJBKXRA-UHFFFAOYSA-N
XLogP5.11
TPSA137.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.17
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide (CID 20722576) is N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide is Cc1ccc(OCCCN2C(C(C(=O)Nc3cc(Cl)ccc3C)N3C(=O)NC(C)(C)C3=O)=Nc3ccccc3S2(=O)=O)c(C)c1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?
The InChIKey is PXTIYADQJBKXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN5O6S/c1-19-11-14-25(21(3)17-19)44-16-8-15-37-28(34-23-9-6-7-10-26(23)45(37,42)43)27(38-30(40)32(4,5)36-31(38)41)29(39)35-24-18-22(33)13-12-20(24)2/h6-7,9-14,17-18,27H,8,15-16H2,1-5H3,(H,35,39)(H,36,41).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide?
N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide has a molecular weight of 652.17 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-[2-[3-(2,4-dimethylphenoxy)propyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetamide is sourced from PubChem (CID 20722576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).