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

C27H25ClN2O3S2 — CID 126339200

IUPAC(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
InChIInChI=1S/C27H25ClN2O3S2/c28-18-3-1-4-19(13-18)30-35(31,32)22-11-12-26-25(14-22)23-5-2-6-24(23)27(29-26)17-7-9-20(10-8-17)33-21-15-34-16-21/h1-5,7-14,21,23-24,27,29-30H,6,15-16H2/t23-,24+,27+/m0/s1
InChIKeyBOWCJJKYRRNZSL-CLCZQPDDSA-N
MW525.10 g/mol
LogP6.46
Rot. Bonds6

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

(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 126339200) has the molecular formula C27H25ClN2O3S2 and a molecular weight of 525.10 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(3-chlorophenyl)-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-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID126339200
Molecular FormulaC27H25ClN2O3S2
Molecular Weight525.10 g/mol
Exact Mass524.10
IUPAC Name(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
InChIInChI=1S/C27H25ClN2O3S2/c28-18-3-1-4-19(13-18)30-35(31,32)22-11-12-26-25(14-22)23-5-2-6-24(23)27(29-26)17-7-9-20(10-8-17)33-21-15-34-16-21/h1-5,7-14,21,23-24,27,29-30H,6,15-16H2/t23-,24+,27+/m0/s1
InChIKeyBOWCJJKYRRNZSL-CLCZQPDDSA-N
XLogP6.46
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.10
LogP ≤ 56.46
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-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126008058
(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-(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-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126004002
(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
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-(2-fluorophenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126001520
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538275
4-(4-fluorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 5081531
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 6969533
4-[(3aS,4R,9bS)-8-[(3-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 6969534

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(3-chlorophenyl)-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-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 126339200) is (3aR,4S,9bS)-N-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1cccc(Cl)c1)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is BOWCJJKYRRNZSL-CLCZQPDDSA-N. The full InChI is InChI=1S/C27H25ClN2O3S2/c28-18-3-1-4-19(13-18)30-35(31,32)22-11-12-26-25(14-22)23-5-2-6-24(23)27(29-26)17-7-9-20(10-8-17)33-21-15-34-16-21/h1-5,7-14,21,23-24,27,29-30H,6,15-16H2/t23-,24+,27+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 525.10 g/mol, XLogP of 6.46, 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-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 126339200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).