(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H23ClN2O2S — CID 22193560

IUPAC(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cccc2ccccc12)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2
InChIInChI=1S/C28H23ClN2O2S/c29-20-9-3-8-19(16-20)28-24-12-5-11-23(24)25-17-21(14-15-26(25)30-28)34(32,33)31-27-13-4-7-18-6-1-2-10-22(18)27/h1-11,13-17,23-24,28,30-31H,12H2/t23-,24+,28+/m1/s1
InChIKeyLNKCOCDJCYZCEU-NYULUDCUSA-N
MW487.02 g/mol
LogP7.12
Rot. Bonds4

About (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 22193560) has the molecular formula C28H23ClN2O2S and a molecular weight of 487.02 g/mol. Its IUPAC name is (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID22193560
Molecular FormulaC28H23ClN2O2S
Molecular Weight487.02 g/mol
Exact Mass486.12
IUPAC Name(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=S(=O)(Nc1cccc2ccccc12)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2
InChIInChI=1S/C28H23ClN2O2S/c29-20-9-3-8-19(16-20)28-24-12-5-11-23(24)25-17-21(14-15-26(25)30-28)34(32,33)31-27-13-4-7-18-6-1-2-10-22(18)27/h1-11,13-17,23-24,28,30-31H,12H2/t23-,24+,28+/m1/s1
InChIKeyLNKCOCDJCYZCEU-NYULUDCUSA-N
XLogP7.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 11836918
(3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538595
N-benzyl-4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238585
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538599
(4R)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 110209001
4-(3-chlorophenyl)-N-ethyl-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238526
(3aR,4S,9bS)-N-(3-chloro-2-methylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538299
(3aR,4S,9bS)-N-(4-chloro-2-methylphenyl)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538306
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538262
(3aR,4S,9bS)-4-(2-bromophenyl)-N-(5-chloro-2-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538614
4-[8-[(3-chloro-2-methylphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoic acid
CID 2975144

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 22193560) is (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=S(=O)(Nc1cccc2ccccc12)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccc(Cl)c1)N2.
What is the InChIKey of (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is LNKCOCDJCYZCEU-NYULUDCUSA-N. The full InChI is InChI=1S/C28H23ClN2O2S/c29-20-9-3-8-19(16-20)28-24-12-5-11-23(24)25-17-21(14-15-26(25)30-28)34(32,33)31-27-13-4-7-18-6-1-2-10-22(18)27/h1-11,13-17,23-24,28,30-31H,12H2/t23-,24+,28+/m1/s1.
What are the key properties of (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 487.02 g/mol, XLogP of 7.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 22193560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).