2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide

C17H19BrN2O4S2 — CID 16835001

IUPAC2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3Br)ccc21
InChIInChI=1S/C17H19BrN2O4S2/c1-2-25(21,22)20-11-5-6-13-12-14(9-10-16(13)20)19-26(23,24)17-8-4-3-7-15(17)18/h3-4,7-10,12,19H,2,5-6,11H2,1H3
InChIKeyODHDFLMKMOKVOZ-UHFFFAOYSA-N
MW459.39 g/mol
LogP3.35
Rot. Bonds5

About 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide

2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (PubChem CID 16835001) has the molecular formula C17H19BrN2O4S2 and a molecular weight of 459.39 g/mol. Its IUPAC name is 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
PubChem CID16835001
Molecular FormulaC17H19BrN2O4S2
Molecular Weight459.39 g/mol
Exact Mass458.00
IUPAC Name2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3Br)ccc21
InChIInChI=1S/C17H19BrN2O4S2/c1-2-25(21,22)20-11-5-6-13-12-14(9-10-16(13)20)19-26(23,24)17-8-4-3-7-15(17)18/h3-4,7-10,12,19H,2,5-6,11H2,1H3
InChIKeyODHDFLMKMOKVOZ-UHFFFAOYSA-N
XLogP3.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The IUPAC name of 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (CID 16835001) is 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccccc3Br)ccc21.
What is the InChIKey of 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The InChIKey is ODHDFLMKMOKVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S2/c1-2-25(21,22)20-11-5-6-13-12-14(9-10-16(13)20)19-26(23,24)17-8-4-3-7-15(17)18/h3-4,7-10,12,19H,2,5-6,11H2,1H3.
What are the key properties of 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide has a molecular weight of 459.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 16835001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).