N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide

C16H15BrN2O5S — CID 57405329

IUPACN-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
SMILESO=C(CBr)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15BrN2O5S/c17-8-16(20)19-12-2-4-13(5-3-12)25(21,22)18-9-11-1-6-14-15(7-11)24-10-23-14/h1-7,18H,8-10H2,(H,19,20)
InChIKeySXNMBFXSYKOVDQ-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.23
Rot. Bonds6

About N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide

N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide (PubChem CID 57405329) has the molecular formula C16H15BrN2O5S and a molecular weight of 427.28 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
PubChem CID57405329
Molecular FormulaC16H15BrN2O5S
Molecular Weight427.28 g/mol
Exact Mass425.99
IUPAC NameN-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide
SMILESO=C(CBr)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C16H15BrN2O5S/c17-8-16(20)19-12-2-4-13(5-3-12)25(21,22)18-9-11-1-6-14-15(7-11)24-10-23-14/h1-7,18H,8-10H2,(H,19,20)
InChIKeySXNMBFXSYKOVDQ-UHFFFAOYSA-N
XLogP2.23
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192
N-(1,3-benzodioxol-5-ylmethyl)-4-chlorobenzenesulfonamide
CID 825686
N-[3-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-chloroacetamide
CID 57405335
N-(1,3-benzodioxol-5-ylmethyl)-4-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenoxy]benzenesulfonamide
CID 171432418
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1442161
4-(1,3-benzodioxol-5-ylmethylsulfamoyl)benzenesulfinic acid
CID 130460984
N-(1,3-benzodioxol-5-ylmethyl)-4-[2-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]cyclopropyl]benzenesulfonamide
CID 171432447
N-(1,3-benzodioxol-5-ylmethyl)-4-butylbenzenesulfonamide
CID 19680671
N-(1,3-benzodioxol-5-yl)-2-[4-(benzylsulfamoyl)phenoxy]acetamide
CID 1088591
N-(1,3-benzodioxol-5-yl)-3-[(4-ethylphenyl)sulfonylamino]propanamide
CID 110370654
N-(1,3-benzodioxol-5-ylmethyl)-4-ethoxybenzenesulfonamide
CID 741468
3-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-4-methylbenzenesulfonamide
CID 57405504

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide (CID 57405329) is N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide is O=C(CBr)Nc1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide?
The InChIKey is SXNMBFXSYKOVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O5S/c17-8-16(20)19-12-2-4-13(5-3-12)25(21,22)18-9-11-1-6-14-15(7-11)24-10-23-14/h1-7,18H,8-10H2,(H,19,20).
What are the key properties of N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide?
N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide has a molecular weight of 427.28 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-ylmethylsulfamoyl)phenyl]-2-bromoacetamide is sourced from PubChem (CID 57405329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).