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

C14H11Br2NO4S — CID 1075102

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1Br
InChIInChI=1S/C14H11Br2NO4S/c15-10-2-4-14(11(16)6-10)22(18,19)17-7-9-1-3-12-13(5-9)21-8-20-12/h1-6,17H,7-8H2
InChIKeyOSPSOORZIRGNQQ-UHFFFAOYSA-N
MW449.12 g/mol
LogP3.42
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide (PubChem CID 1075102) has the molecular formula C14H11Br2NO4S and a molecular weight of 449.12 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
PubChem CID1075102
Molecular FormulaC14H11Br2NO4S
Molecular Weight449.12 g/mol
Exact Mass446.88
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1Br
InChIInChI=1S/C14H11Br2NO4S/c15-10-2-4-14(11(16)6-10)22(18,19)17-7-9-1-3-12-13(5-9)21-8-20-12/h1-6,17H,7-8H2
InChIKeyOSPSOORZIRGNQQ-UHFFFAOYSA-N
XLogP3.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.12
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872
2,4-dibromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232776
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 18197816
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
5-amino-N-(1,3-benzodioxol-5-ylmethyl)-1H-pyrazole-4-sulfonamide
CID 61105229
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-(trifluoromethyl)benzenesulfonamide
CID 67975871
N-(1,3-benzodioxol-5-ylmethyl)-4-ethylbenzenesulfonamide
CID 3751192

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide (CID 1075102) is N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)OCO2)c1ccc(Br)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide?
The InChIKey is OSPSOORZIRGNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2NO4S/c15-10-2-4-14(11(16)6-10)22(18,19)17-7-9-1-3-12-13(5-9)21-8-20-12/h1-6,17H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide has a molecular weight of 449.12 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide is sourced from PubChem (CID 1075102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).