N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide

C15H14BrNO4S — CID 18197816

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
SMILESO=S(=O)(NCCc1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C15H14BrNO4S/c16-12-3-1-2-4-15(12)22(18,19)17-8-7-11-5-6-13-14(9-11)21-10-20-13/h1-6,9,17H,7-8,10H2
InChIKeyWKOFFGYPOGZXME-UHFFFAOYSA-N
MW384.25 g/mol
LogP2.70
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide (PubChem CID 18197816) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
PubChem CID18197816
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
SMILESO=S(=O)(NCCc1ccc2c(c1)OCO2)c1ccccc1Br
InChIInChI=1S/C15H14BrNO4S/c16-12-3-1-2-4-15(12)22(18,19)17-8-7-11-5-6-13-14(9-11)21-10-20-13/h1-6,9,17H,7-8,10H2
InChIKeyWKOFFGYPOGZXME-UHFFFAOYSA-N
XLogP2.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichlorobenzenesulfonamide
CID 18197812
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 17451134
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110601258
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 4524167
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dibromobenzenesulfonamide
CID 1075102
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,4-dichlorobenzenesulfonamide
CID 3807874
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-chloro-2-methoxybenzenesulfonamide
CID 110601266
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
N-[2-(3,4-difluorophenyl)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 110788284
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 51307602
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2,4-dimethylbenzenesulfonamide
CID 1327872

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide (CID 18197816) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide is O=S(=O)(NCCc1ccc2c(c1)OCO2)c1ccccc1Br.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
The InChIKey is WKOFFGYPOGZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c16-12-3-1-2-4-15(12)22(18,19)17-8-7-11-5-6-13-14(9-11)21-10-20-13/h1-6,9,17H,7-8,10H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide has a molecular weight of 384.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide is sourced from PubChem (CID 18197816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).