N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide

C18H21FN2O5S2 — CID 42448492

IUPACN-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21
InChIInChI=1S/C18H21FN2O5S2/c1-3-27(22,23)21-10-4-5-13-11-14(6-8-17(13)21)20-28(24,25)15-7-9-18(26-2)16(19)12-15/h6-9,11-12,20H,3-5,10H2,1-2H3
InChIKeyJMYPCESCRPRZDZ-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.74
Rot. Bonds6

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

N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide (PubChem CID 42448492) has the molecular formula C18H21FN2O5S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide
PubChem CID42448492
Molecular FormulaC18H21FN2O5S2
Molecular Weight428.51 g/mol
Exact Mass428.09
IUPAC NameN-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide
SMILESCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21
InChIInChI=1S/C18H21FN2O5S2/c1-3-27(22,23)21-10-4-5-13-11-14(6-8-17(13)21)20-28(24,25)15-7-9-18(26-2)16(19)12-15/h6-9,11-12,20H,3-5,10H2,1-2H3
InChIKeyJMYPCESCRPRZDZ-UHFFFAOYSA-N
XLogP2.74
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide?
The IUPAC name of N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide (CID 42448492) is N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide is CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21.
What is the InChIKey of N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide?
The InChIKey is JMYPCESCRPRZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O5S2/c1-3-27(22,23)21-10-4-5-13-11-14(6-8-17(13)21)20-28(24,25)15-7-9-18(26-2)16(19)12-15/h6-9,11-12,20H,3-5,10H2,1-2H3.
What are the key properties of N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide?
N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-3-fluoro-4-methoxybenzenesulfonamide is sourced from PubChem (CID 42448492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).