N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide

C12H11NO4S2 — CID 769104

IUPACN-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C12H11NO4S2/c14-19(15,12-2-1-5-18-12)13-7-9-3-4-10-11(6-9)17-8-16-10/h1-6,13H,7-8H2
InChIKeyXWOHCMGPTHFPGR-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.96
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide

N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide (PubChem CID 769104) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide
PubChem CID769104
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1cccs1
InChIInChI=1S/C12H11NO4S2/c14-19(15,12-2-1-5-18-12)13-7-9-3-4-10-11(6-9)17-8-16-10/h1-6,13H,7-8H2
InChIKeyXWOHCMGPTHFPGR-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide (CID 769104) is N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1cccs1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is XWOHCMGPTHFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c14-19(15,12-2-1-5-18-12)13-7-9-3-4-10-11(6-9)17-8-16-10/h1-6,13H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 297.36 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 769104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).