3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide

C17H18BrNO4S — CID 155530343

IUPAC3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cccc(Br)c2)CCOc2ccccc21
InChIInChI=1S/C17H18BrNO4S/c1-22-17(9-10-23-16-8-3-2-7-15(16)17)12-19-24(20,21)14-6-4-5-13(18)11-14/h2-8,11,19H,9-10,12H2,1H3
InChIKeyRLLKMLFZELVEJM-UHFFFAOYSA-N
MW412.31 g/mol
LogP3.05
Rot. Bonds5

About 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide

3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide (PubChem CID 155530343) has the molecular formula C17H18BrNO4S and a molecular weight of 412.31 g/mol. Its IUPAC name is 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
PubChem CID155530343
Molecular FormulaC17H18BrNO4S
Molecular Weight412.31 g/mol
Exact Mass411.01
IUPAC Name3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2cccc(Br)c2)CCOc2ccccc21
InChIInChI=1S/C17H18BrNO4S/c1-22-17(9-10-23-16-8-3-2-7-15(16)17)12-19-24(20,21)14-6-4-5-13(18)11-14/h2-8,11,19H,9-10,12H2,1H3
InChIKeyRLLKMLFZELVEJM-UHFFFAOYSA-N
XLogP3.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(6-bromo-4-hydroxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide
CID 155541343
3-bromo-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122167
3-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-methoxybenzenesulfonamide
CID 90535862
3-bromo-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650781
3-bromo-N-[(4-ethylcyclohexyl)methyl]benzenesulfonamide
CID 63422973
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2-methoxybenzenesulfonamide
CID 71788940
N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-4-(2-methylpropoxy)benzenesulfonamide
CID 90535867
5-chloro-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]-2-methoxybenzenesulfonamide
CID 90535863
3-bromo-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 31481223
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617
3-bromo-N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]benzenesulfonamide
CID 55464111
3-bromo-N-[2-(N-methylanilino)ethyl]benzenesulfonamide
CID 60697674

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide (CID 155530343) is 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide is COC1(CNS(=O)(=O)c2cccc(Br)c2)CCOc2ccccc21.
What is the InChIKey of 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
The InChIKey is RLLKMLFZELVEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S/c1-22-17(9-10-23-16-8-3-2-7-15(16)17)12-19-24(20,21)14-6-4-5-13(18)11-14/h2-8,11,19H,9-10,12H2,1H3.
What are the key properties of 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide?
3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide has a molecular weight of 412.31 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-methoxy-2,3-dihydrochromen-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 155530343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).