N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide

C20H16BrNO5S — CID 20859539

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16BrNO5S/c21-14-2-5-16(6-3-14)28(24)11-15-4-8-18(27-15)20(23)22-10-13-1-7-17-19(9-13)26-12-25-17/h1-9H,10-12H2,(H,22,23)
InChIKeyXQNYAUFXLSDOST-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.01
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide (PubChem CID 20859539) has the molecular formula C20H16BrNO5S and a molecular weight of 462.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide
PubChem CID20859539
Molecular FormulaC20H16BrNO5S
Molecular Weight462.32 g/mol
Exact Mass460.99
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)c2ccc(Br)cc2)o1
InChIInChI=1S/C20H16BrNO5S/c21-14-2-5-16(6-3-14)28(24)11-15-4-8-18(27-15)20(23)22-10-13-1-7-17-19(9-13)26-12-25-17/h1-9H,10-12H2,(H,22,23)
InChIKeyXQNYAUFXLSDOST-UHFFFAOYSA-N
XLogP4.01
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromophenyl)methyl]-5-[(4-methylphenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554736
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
5-[(4-bromophenyl)sulfinylmethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 20859545
5-amino-N-(1,3-benzodioxol-5-ylmethyl)furan-2-carboxamide
CID 82344120
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
CID 27761113
N-(1,3-benzodioxol-5-ylmethyl)-4,5-dimethylfuran-2-carboxamide
CID 110697623
N-[3-[benzyl(methyl)amino]propyl]-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554639
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
N-(1,3-benzodioxol-5-ylmethyl)-5-[(2-methylphenoxy)methyl]furan-2-carboxamide
CID 35326826
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide (CID 20859539) is N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(CS(=O)c2ccc(Br)cc2)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide?
The InChIKey is XQNYAUFXLSDOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNO5S/c21-14-2-5-16(6-3-14)28(24)11-15-4-8-18(27-15)20(23)22-10-13-1-7-17-19(9-13)26-12-25-17/h1-9H,10-12H2,(H,22,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide has a molecular weight of 462.32 g/mol, XLogP of 4.01, 6 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)-5-[(4-bromophenyl)sulfinylmethyl]furan-2-carboxamide is sourced from PubChem (CID 20859539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).