(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C27H25FN2O3S2 — CID 126008058

IUPAC(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
InChIInChI=1S/C27H25FN2O3S2/c28-24-6-1-2-7-26(24)30-35(31,32)20-12-13-25-23(14-20)21-4-3-5-22(21)27(29-25)17-8-10-18(11-9-17)33-19-15-34-16-19/h1-4,6-14,19,21-22,27,29-30H,5,15-16H2/t21-,22+,27+/m0/s1
InChIKeyVVURSCNAHLBJES-OREGWCPLSA-N
MW508.64 g/mol
LogP5.95
Rot. Bonds6

About (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 126008058) has the molecular formula C27H25FN2O3S2 and a molecular weight of 508.64 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID126008058
Molecular FormulaC27H25FN2O3S2
Molecular Weight508.64 g/mol
Exact Mass508.13
IUPAC Name(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
InChIInChI=1S/C27H25FN2O3S2/c28-24-6-1-2-7-26(24)30-35(31,32)20-12-13-25-23(14-20)21-4-3-5-22(21)27(29-25)17-8-10-18(11-9-17)33-19-15-34-16-19/h1-4,6-14,19,21-22,27,29-30H,5,15-16H2/t21-,22+,27+/m0/s1
InChIKeyVVURSCNAHLBJES-OREGWCPLSA-N
XLogP5.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-N-(2-fluorophenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126001520
(3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339312
(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126002831
(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339200
(3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126004002
methyl 4-[(3aR,4S,9bS)-8-[(2-fluorophenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 53298041
N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2972191
(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126009287
(3aR,4S,9bS)-N-(2,4-dimethylphenyl)-4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836926
(4R)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 110209001
N-benzyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243825
(4S)-N-(2,4-dimethylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 21215710

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 126008058) is (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is VVURSCNAHLBJES-OREGWCPLSA-N. The full InChI is InChI=1S/C27H25FN2O3S2/c28-24-6-1-2-7-26(24)30-35(31,32)20-12-13-25-23(14-20)21-4-3-5-22(21)27(29-25)17-8-10-18(11-9-17)33-19-15-34-16-19/h1-4,6-14,19,21-22,27,29-30H,5,15-16H2/t21-,22+,27+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 508.64 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 126008058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).