2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide

C24H29N3O6S — CID 3182019

IUPAC2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide
SMILESCc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O6S/c1-16-7-5-6-8-18(16)27(12-21(28)26-24(2,3)4)23(30)14-34(31)13-22(29)25-17-9-10-19-20(11-17)33-15-32-19/h5-11H,12-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyODCUCSJBRHGYIA-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.36
Rot. Bonds8

About 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide

2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide (PubChem CID 3182019) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide.

Molecular Properties

Compound Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide
PubChem CID3182019
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide
SMILESCc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C24H29N3O6S/c1-16-7-5-6-8-18(16)27(12-21(28)26-24(2,3)4)23(30)14-34(31)13-22(29)25-17-9-10-19-20(11-17)33-15-32-19/h5-11H,12-15H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyODCUCSJBRHGYIA-UHFFFAOYSA-N
XLogP2.36
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide?
The IUPAC name of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide (CID 3182019) is 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide.
What is the SMILES notation for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide?
The canonical SMILES for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide is Cc1ccccc1N(CC(=O)NC(C)(C)C)C(=O)CS(=O)CC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide?
The InChIKey is ODCUCSJBRHGYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-16-7-5-6-8-18(16)27(12-21(28)26-24(2,3)4)23(30)14-34(31)13-22(29)25-17-9-10-19-20(11-17)33-15-32-19/h5-11H,12-15H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide?
2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide has a molecular weight of 487.58 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinylacetyl]-2-methylanilino)-N-tert-butylacetamide is sourced from PubChem (CID 3182019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).