(3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C28H23BrN2O2S — CID 124538595

IUPAC(3aR,4S,9bS)-4-(3-bromophenyl)-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(Br)c1)N2
InChIInChI=1S/C28H23BrN2O2S/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+/m0/s1
InChIKeyVXRCJDWSWXEZSI-VYKTZEHYSA-N
MW531.48 g/mol
LogP7.23
Rot. Bonds4

About (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538595) has the molecular formula C28H23BrN2O2S and a molecular weight of 531.48 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538595
Molecular FormulaC28H23BrN2O2S
Molecular Weight531.48 g/mol
Exact Mass530.07
IUPAC Name(3aR,4S,9bS)-4-(3-bromophenyl)-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(Br)c1)N2
InChIInChI=1S/C28H23BrN2O2S/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+/m0/s1
InChIKeyVXRCJDWSWXEZSI-VYKTZEHYSA-N
XLogP7.23
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.48
LogP ≤ 57.23
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

(3aS,4R,9bR)-4-(3-chlorophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193560
(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-(5-bromo-2-methoxyphenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538599
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547513
N-benzyl-4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238585
(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
(4R)-N-(3-chloro-2-methylphenyl)-4-(4-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 110209001
(3aR,4S,9bS)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538275
N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242056
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363
4-(3-methylphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242063

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538595) is (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(3-bromophenyl)-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(Br)c1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is VXRCJDWSWXEZSI-VYKTZEHYSA-N. The full InChI is InChI=1S/C28H23BrN2O2S/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+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 531.48 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(3-bromophenyl)-N-naphthalen-1-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).