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

C16H16BrNO4S — CID 1327872

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C16H16BrNO4S/c1-10-5-11(2)16(7-13(10)17)23(19,20)18-8-12-3-4-14-15(6-12)22-9-21-14/h3-7,18H,8-9H2,1-2H3
InChIKeyWAEWHJZCRPGPFE-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.27
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide (PubChem CID 1327872) has the molecular formula C16H16BrNO4S and a molecular weight of 398.28 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
PubChem CID1327872
Molecular FormulaC16H16BrNO4S
Molecular Weight398.28 g/mol
Exact Mass397.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Br
InChIInChI=1S/C16H16BrNO4S/c1-10-5-11(2)16(7-13(10)17)23(19,20)18-8-12-3-4-14-15(6-12)22-9-21-14/h3-7,18H,8-9H2,1-2H3
InChIKeyWAEWHJZCRPGPFE-UHFFFAOYSA-N
XLogP3.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
N-(1,3-benzodioxol-5-ylmethyl)-1,4,7-trimethyl-2,3-dioxoquinoxaline-6-sulfonamide
CID 20914050
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-ethylbenzenesulfonamide
CID 5011448
N-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylthiophene-3-sulfonamide
CID 39791888
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-4-methylphenyl)methyl]methanamine
CID 115875869
1-N,3-N-bis(1,3-benzodioxol-5-ylmethyl)-4,6-dimethoxybenzene-1,3-disulfonamide
CID 43845502
4-bromo-2,5-dimethyl-N-[(4-methylphenyl)methyl]benzenesulfonamide
CID 91669643
N-(1,3-benzodioxol-5-ylmethyl)methanesulfonamide
CID 591044
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-ethoxybenzenesulfonamide
CID 1294409
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-3-methylaniline
CID 720553
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)-5-bromo-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide (CID 1327872) is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1Br.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide?
The InChIKey is WAEWHJZCRPGPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4S/c1-10-5-11(2)16(7-13(10)17)23(19,20)18-8-12-3-4-14-15(6-12)22-9-21-14/h3-7,18H,8-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide?
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide has a molecular weight of 398.28 g/mol, XLogP of 3.27, 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)-5-bromo-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 1327872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).