(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C16H15BrN2O2S2 — CID 118683082

IUPAC(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)s1)N2
InChIInChI=1S/C16H15BrN2O2S2/c17-15-7-6-14(22-15)16-11-3-1-2-10(11)12-8-9(23(18,20)21)4-5-13(12)19-16/h1-2,4-8,10-11,16,19H,3H2,(H2,18,20,21)/t10-,11+,16-/m0/s1
InChIKeyXVYWBNQPHHLZSG-USBNGQNGSA-N
MW411.35 g/mol
LogP3.98
Rot. Bonds2

About (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 118683082) has the molecular formula C16H15BrN2O2S2 and a molecular weight of 411.35 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID118683082
Molecular FormulaC16H15BrN2O2S2
Molecular Weight411.35 g/mol
Exact Mass409.98
IUPAC Name(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)s1)N2
InChIInChI=1S/C16H15BrN2O2S2/c17-15-7-6-14(22-15)16-11-3-1-2-10(11)12-8-9(23(18,20)21)4-5-13(12)19-16/h1-2,4-8,10-11,16,19H,3H2,(H2,18,20,21)/t10-,11+,16-/m0/s1
InChIKeyXVYWBNQPHHLZSG-USBNGQNGSA-N
XLogP3.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678248
(3aR,4S,9bS)-4-(4-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118683015
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242992
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 7472120
4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
(3aR,4S,9bS)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11865396
4-(1-benzothiophen-7-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678330
4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678245
(3aR,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6555469

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 118683082) is (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)s1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is XVYWBNQPHHLZSG-USBNGQNGSA-N. The full InChI is InChI=1S/C16H15BrN2O2S2/c17-15-7-6-14(22-15)16-11-3-1-2-10(11)12-8-9(23(18,20)21)4-5-13(12)19-16/h1-2,4-8,10-11,16,19H,3H2,(H2,18,20,21)/t10-,11+,16-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 411.35 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 118683082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).