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

C16H14Br2N2O2S2 — CID 118678248

IUPAC(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-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](c1cc(Br)sc1Br)N2
InChIInChI=1S/C16H14Br2N2O2S2/c17-14-7-12(16(18)23-14)15-10-3-1-2-9(10)11-6-8(24(19,21)22)4-5-13(11)20-15/h1-2,4-7,9-10,15,20H,3H2,(H2,19,21,22)/t9-,10+,15-/m0/s1
InChIKeyPIWFMQQSEBBXEY-WMFXKJRFSA-N
MW490.24 g/mol
LogP4.75
Rot. Bonds2

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

(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 118678248) has the molecular formula C16H14Br2N2O2S2 and a molecular weight of 490.24 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID118678248
Molecular FormulaC16H14Br2N2O2S2
Molecular Weight490.24 g/mol
Exact Mass487.89
IUPAC Name(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-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](c1cc(Br)sc1Br)N2
InChIInChI=1S/C16H14Br2N2O2S2/c17-14-7-12(16(18)23-14)15-10-3-1-2-9(10)11-6-8(24(19,21)22)4-5-13(11)20-15/h1-2,4-7,9-10,15,20H,3H2,(H2,19,21,22)/t9-,10+,15-/m0/s1
InChIKeyPIWFMQQSEBBXEY-WMFXKJRFSA-N
XLogP4.75
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.24
LogP ≤ 54.75
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-(5-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118683082
(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-(1-benzothiophen-7-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678330
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 7472120
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
4-[4-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242992
4-(1-benzothiophen-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678245
(3aR,4S,9bS)-4-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11865396
(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-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 118678248) is (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-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](c1cc(Br)sc1Br)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is PIWFMQQSEBBXEY-WMFXKJRFSA-N. The full InChI is InChI=1S/C16H14Br2N2O2S2/c17-14-7-12(16(18)23-14)15-10-3-1-2-9(10)11-6-8(24(19,21)22)4-5-13(11)20-15/h1-2,4-7,9-10,15,20H,3H2,(H2,19,21,22)/t9-,10+,15-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 490.24 g/mol, XLogP of 4.75, 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-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 118678248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).