N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

C17H20N2O5S2 — CID 5308112

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O5S2/c1-11(2)16(19-26(21,22)15-4-3-7-25-15)17(20)18-9-12-5-6-13-14(8-12)24-10-23-13/h3-8,11,16,19H,9-10H2,1-2H3,(H,18,20)
InChIKeyNZQFDNNYULXYRO-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.10
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (PubChem CID 5308112) has the molecular formula C17H20N2O5S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
PubChem CID5308112
Molecular FormulaC17H20N2O5S2
Molecular Weight396.49 g/mol
Exact Mass396.08
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
SMILESCC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H20N2O5S2/c1-11(2)16(19-26(21,22)15-4-3-7-25-15)17(20)18-9-12-5-6-13-14(8-12)24-10-23-13/h3-8,11,16,19H,9-10H2,1-2H3,(H,18,20)
InChIKeyNZQFDNNYULXYRO-UHFFFAOYSA-N
XLogP2.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide (CID 5308112) is N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is CC(C)C(NS(=O)(=O)c1cccs1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
The InChIKey is NZQFDNNYULXYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S2/c1-11(2)16(19-26(21,22)15-4-3-7-25-15)17(20)18-9-12-5-6-13-14(8-12)24-10-23-13/h3-8,11,16,19H,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide has a molecular weight of 396.49 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide is sourced from PubChem (CID 5308112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).