2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide

C34H46N4O7S2 — CID 20778524

IUPAC2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide
SMILESCCCCOCCCN1C(C(C(=O)Nc2cc(CC)ccc2SCC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C34H46N4O7S2/c1-8-10-19-44-20-13-18-37-29(35-24-14-11-12-15-27(24)47(37,42)43)28(38-31(40)34(6,7)45-32(38)41)30(39)36-25-21-23(9-2)16-17-26(25)46-22-33(3,4)5/h11-12,14-17,21,28H,8-10,13,18-20,22H2,1-7H3,(H,36,39)
InChIKeyMCSSBIKTBRHNHE-UHFFFAOYSA-N
MW686.90 g/mol
LogP6.39
Rot. Bonds14

About 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide

2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide (PubChem CID 20778524) has the molecular formula C34H46N4O7S2 and a molecular weight of 686.90 g/mol. Its IUPAC name is 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide.

Molecular Properties

Compound Name2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide
PubChem CID20778524
Molecular FormulaC34H46N4O7S2
Molecular Weight686.90 g/mol
Exact Mass686.28
IUPAC Name2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide
SMILESCCCCOCCCN1C(C(C(=O)Nc2cc(CC)ccc2SCC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C34H46N4O7S2/c1-8-10-19-44-20-13-18-37-29(35-24-14-11-12-15-27(24)47(37,42)43)28(38-31(40)34(6,7)45-32(38)41)30(39)36-25-21-23(9-2)16-17-26(25)46-22-33(3,4)5/h11-12,14-17,21,28H,8-10,13,18-20,22H2,1-7H3,(H,36,39)
InChIKeyMCSSBIKTBRHNHE-UHFFFAOYSA-N
XLogP6.39
TPSA134.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide?
The IUPAC name of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide (CID 20778524) is 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide.
What is the SMILES notation for 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide?
The canonical SMILES for 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide is CCCCOCCCN1C(C(C(=O)Nc2cc(CC)ccc2SCC(C)(C)C)N2C(=O)OC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide?
The InChIKey is MCSSBIKTBRHNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O7S2/c1-8-10-19-44-20-13-18-37-29(35-24-14-11-12-15-27(24)47(37,42)43)28(38-31(40)34(6,7)45-32(38)41)30(39)36-25-21-23(9-2)16-17-26(25)46-22-33(3,4)5/h11-12,14-17,21,28H,8-10,13,18-20,22H2,1-7H3,(H,36,39).
What are the key properties of 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide?
2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide has a molecular weight of 686.90 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-N-[2-(2,2-dimethylpropylsulfanyl)-5-ethylphenyl]acetamide is sourced from PubChem (CID 20778524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).