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

C16H17BrN2O4S2 — CID 27452189

IUPAC4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C16H17BrN2O4S2/c1-24(20,21)19-10-2-3-12-11-14(6-9-16(12)19)18-25(22,23)15-7-4-13(17)5-8-15/h4-9,11,18H,2-3,10H2,1H3
InChIKeyLCNWVRUCVNQWNA-UHFFFAOYSA-N
MW445.36 g/mol
LogP2.96
Rot. Bonds4

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

4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (PubChem CID 27452189) has the molecular formula C16H17BrN2O4S2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
PubChem CID27452189
Molecular FormulaC16H17BrN2O4S2
Molecular Weight445.36 g/mol
Exact Mass443.98
IUPAC Name4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21
InChIInChI=1S/C16H17BrN2O4S2/c1-24(20,21)19-10-2-3-12-11-14(6-9-16(12)19)18-25(22,23)15-7-4-13(17)5-8-15/h4-9,11,18H,2-3,10H2,1H3
InChIKeyLCNWVRUCVNQWNA-UHFFFAOYSA-N
XLogP2.96
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (CID 27452189) is 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is CS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Br)cc3)ccc21.
What is the InChIKey of 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The InChIKey is LCNWVRUCVNQWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4S2/c1-24(20,21)19-10-2-3-12-11-14(6-9-16(12)19)18-25(22,23)15-7-4-13(17)5-8-15/h4-9,11,18H,2-3,10H2,1H3.
What are the key properties of 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide has a molecular weight of 445.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 27452189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).