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

C15H14BrNO4S — CID 51307602

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14BrNO4S/c1-10(11-6-7-13-14(8-11)21-9-20-13)17-22(18,19)15-5-3-2-4-12(15)16/h2-8,10,17H,9H2,1H3
InChIKeyFTQFKAAYYDERQI-UHFFFAOYSA-N
MW384.25 g/mol
LogP3.22
Rot. Bonds4

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide (PubChem CID 51307602) has the molecular formula C15H14BrNO4S and a molecular weight of 384.25 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
PubChem CID51307602
Molecular FormulaC15H14BrNO4S
Molecular Weight384.25 g/mol
Exact Mass382.98
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H14BrNO4S/c1-10(11-6-7-13-14(8-11)21-9-20-13)17-22(18,19)15-5-3-2-4-12(15)16/h2-8,10,17H,9H2,1H3
InChIKeyFTQFKAAYYDERQI-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.25
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluorobenzenesulfonamide
CID 18141997
2-chloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 9356180
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]benzenesulfonamide
CID 26944075
2-bromo-N-[1-(3,4-dichlorophenyl)ethyl]benzenesulfonamide
CID 42913006
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 42933754
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-ethylbenzenesulfonamide
CID 27516973
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide
CID 18197816
2-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]benzenesulfonamide
CID 47034973
N-[1-(1,3-benzodioxol-5-yl)ethyl]butane-1-sulfonamide
CID 22773283
2,5-dichloro-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzenesulfonamide
CID 92547466
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-bromobenzenesulfonamide
CID 97104734

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide (CID 51307602) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide is CC(NS(=O)(=O)c1ccccc1Br)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
The InChIKey is FTQFKAAYYDERQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4S/c1-10(11-6-7-13-14(8-11)21-9-20-13)17-22(18,19)15-5-3-2-4-12(15)16/h2-8,10,17H,9H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide has a molecular weight of 384.25 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobenzenesulfonamide is sourced from PubChem (CID 51307602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).