N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide

C19H29NO6S — CID 4780882

IUPACN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C19H29NO6S/c1-13(2)11-20(15-6-7-27(22,23)12-15)18(21)10-14-8-16(24-3)19(26-5)17(9-14)25-4/h8-9,13,15H,6-7,10-12H2,1-5H3
InChIKeyGUCYGYRAIHDLKB-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.93
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 4780882) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide
PubChem CID4780882
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide
SMILESCOc1cc(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1OC
InChIInChI=1S/C19H29NO6S/c1-13(2)11-20(15-6-7-27(22,23)12-15)18(21)10-14-8-16(24-3)19(26-5)17(9-14)25-4/h8-9,13,15H,6-7,10-12H2,1-5H3
InChIKeyGUCYGYRAIHDLKB-UHFFFAOYSA-N
XLogP1.93
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide (CID 4780882) is N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(CC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc(OC)c1OC.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
The InChIKey is GUCYGYRAIHDLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-13(2)11-20(15-6-7-27(22,23)12-15)18(21)10-14-8-16(24-3)19(26-5)17(9-14)25-4/h8-9,13,15H,6-7,10-12H2,1-5H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide?
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 399.51 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 4780882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).