(3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

C17H17BrN2O3S — CID 118682880

IUPAC(3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C17H17BrN2O3S/c18-11-3-1-10(2-4-11)16-13-7-8-23-17(13)14-9-12(24(19,21)22)5-6-15(14)20-16/h1-6,9,13,16-17,20H,7-8H2,(H2,19,21,22)/t13-,16+,17-/m0/s1
InChIKeyJPEQMKXLUWDZOE-XKQJLSEDSA-N
MW409.31 g/mol
LogP3.34
Rot. Bonds2

About (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide

(3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (PubChem CID 118682880) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
PubChem CID118682880
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Name(3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C17H17BrN2O3S/c18-11-3-1-10(2-4-11)16-13-7-8-23-17(13)14-9-12(24(19,21)22)5-6-15(14)20-16/h1-6,9,13,16-17,20H,7-8H2,(H2,19,21,22)/t13-,16+,17-/m0/s1
InChIKeyJPEQMKXLUWDZOE-XKQJLSEDSA-N
XLogP3.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

(3aR,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689870
(3aS,4R,9bR)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 51689869
(3aS,4S,9bS)-4-(4-bromophenyl)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 27262178
(3aS,4R,9bS)-8-bromo-4-phenyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 11858814
(3aS,4R,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 154717769
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 26367934
4-(8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl)benzoic acid
CID 71761108
(4aS,10bS)-5-(4-bromophenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46367369
(3aS,9bS)-8-bromo-4-(4-ethoxyphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 50813456
3-[(3aS,4S,9bS)-8-bromo-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 26367837
(3aS,4S,9bS)-8-methyl-4-(4-nitrophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 134953071
4-[(3aS,4R,9bS)-8-methyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinolin-4-yl]phenol
CID 135070669

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide (CID 118682880) is (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is NS(=O)(=O)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
The InChIKey is JPEQMKXLUWDZOE-XKQJLSEDSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c18-11-3-1-10(2-4-11)16-13-7-8-23-17(13)14-9-12(24(19,21)22)5-6-15(14)20-16/h1-6,9,13,16-17,20H,7-8H2,(H2,19,21,22)/t13-,16+,17-/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide?
(3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide has a molecular weight of 409.31 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-(4-bromophenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide is sourced from PubChem (CID 118682880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).