N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide

C15H12BrNO3S — CID 107028820

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1S
InChIInChI=1S/C15H12BrNO3S/c16-10-2-3-11(14(21)6-10)15(18)17-7-9-1-4-12-13(5-9)20-8-19-12/h1-6,21H,7-8H2,(H,17,18)
InChIKeyDISLHURUYJHHHF-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.40
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide (PubChem CID 107028820) has the molecular formula C15H12BrNO3S and a molecular weight of 366.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
PubChem CID107028820
Molecular FormulaC15H12BrNO3S
Molecular Weight366.24 g/mol
Exact Mass364.97
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1S
InChIInChI=1S/C15H12BrNO3S/c16-10-2-3-11(14(21)6-10)15(18)17-7-9-1-4-12-13(5-9)20-8-19-12/h1-6,21H,7-8H2,(H,17,18)
InChIKeyDISLHURUYJHHHF-UHFFFAOYSA-N
XLogP3.40
TPSA47.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-sulfanylbenzamide
CID 107028818
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-3-bromopyridine-2-carboxamide
CID 107518056
4-bromo-N-[(3-fluorophenyl)methyl]-2-sulfanylbenzamide
CID 107022076
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
CID 107028822
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide (CID 107028820) is N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1S.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide?
The InChIKey is DISLHURUYJHHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3S/c16-10-2-3-11(14(21)6-10)15(18)17-7-9-1-4-12-13(5-9)20-8-19-12/h1-6,21H,7-8H2,(H,17,18).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide has a molecular weight of 366.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide is sourced from PubChem (CID 107028820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).