4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C20H21BrN2O3S — CID 17238739

IUPAC4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc(Br)ccc1O)N2
InChIInChI=1S/C20H21BrN2O3S/c1-23(2)27(25,26)13-7-8-18-16(11-13)14-4-3-5-15(14)20(22-18)17-10-12(21)6-9-19(17)24/h3-4,6-11,14-15,20,22,24H,5H2,1-2H3
InChIKeyGVDHMLUQYWVWLX-UHFFFAOYSA-N
MW449.37 g/mol
LogP4.23
Rot. Bonds3

About 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17238739) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17238739
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc(Br)ccc1O)N2
InChIInChI=1S/C20H21BrN2O3S/c1-23(2)27(25,26)13-7-8-18-16(11-13)14-4-3-5-15(14)20(22-18)17-10-12(21)6-9-19(17)24/h3-4,6-11,14-15,20,22,24H,5H2,1-2H3
InChIKeyGVDHMLUQYWVWLX-UHFFFAOYSA-N
XLogP4.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106
N-benzyl-4-(5-bromo-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238753
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509
4-(2-hydroxyphenyl)-N-methyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240634
4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241426
N-ethyl-4-(2-hydroxy-5-nitrophenyl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240908
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538389
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761
4-bromo-2-[8-(oxolan-2-ylmethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenol
CID 17238789
(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678248
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363
(3aR,4S,9bS)-4-(4-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118683015

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17238739) is 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc(Br)ccc1O)N2.
What is the InChIKey of 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is GVDHMLUQYWVWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-23(2)27(25,26)13-7-8-18-16(11-13)14-4-3-5-15(14)20(22-18)17-10-12(21)6-9-19(17)24/h3-4,6-11,14-15,20,22,24H,5H2,1-2H3.
What are the key properties of 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 449.37 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17238739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).