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

C19H18N2O5S2 — CID 53102994

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2cnc(C3CCC3)o2)s1
InChIInChI=1S/C19H18N2O5S2/c22-28(23,21-9-12-4-5-14-15(8-12)25-11-24-14)18-7-6-17(27-18)16-10-20-19(26-16)13-2-1-3-13/h4-8,10,13,21H,1-3,9,11H2
InChIKeyLQCZCFUVMWWKIT-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.88
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide (PubChem CID 53102994) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
PubChem CID53102994
Molecular FormulaC19H18N2O5S2
Molecular Weight418.50 g/mol
Exact Mass418.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2cnc(C3CCC3)o2)s1
InChIInChI=1S/C19H18N2O5S2/c22-28(23,21-9-12-4-5-14-15(8-12)25-11-24-14)18-7-6-17(27-18)16-10-20-19(26-16)13-2-1-3-13/h4-8,10,13,21H,1-3,9,11H2
InChIKeyLQCZCFUVMWWKIT-UHFFFAOYSA-N
XLogP3.88
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide (CID 53102994) is N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(-c2cnc(C3CCC3)o2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
The InChIKey is LQCZCFUVMWWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-28(23,21-9-12-4-5-14-15(8-12)25-11-24-14)18-7-6-17(27-18)16-10-20-19(26-16)13-2-1-3-13/h4-8,10,13,21H,1-3,9,11H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide has a molecular weight of 418.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-(2-cyclobutyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 53102994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).