(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C25H20BrClN2O4S — CID 124538199

IUPAC(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-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](c1cc3c(cc1Br)OCO3)N2
InChIInChI=1S/C25H20BrClN2O4S/c26-21-12-24-23(32-13-33-24)11-20(21)25-18-6-2-5-17(18)19-10-16(7-8-22(19)28-25)34(30,31)29-15-4-1-3-14(27)9-15/h1-5,7-12,17-18,25,28-29H,6,13H2/t17-,18+,25-/m0/s1
InChIKeyXNNVQOQZDDKIFX-ATLLOTDBSA-N
MW559.87 g/mol
LogP6.46
Rot. Bonds4

About (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 124538199) has the molecular formula C25H20BrClN2O4S and a molecular weight of 559.87 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID124538199
Molecular FormulaC25H20BrClN2O4S
Molecular Weight559.87 g/mol
Exact Mass558.00
IUPAC Name(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-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](c1cc3c(cc1Br)OCO3)N2
InChIInChI=1S/C25H20BrClN2O4S/c26-21-12-24-23(32-13-33-24)11-20(21)25-18-6-2-5-17(18)19-10-16(7-8-22(19)28-25)34(30,31)29-15-4-1-3-14(27)9-15/h1-5,7-12,17-18,25,28-29H,6,13H2/t17-,18+,25-/m0/s1
InChIKeyXNNVQOQZDDKIFX-ATLLOTDBSA-N
XLogP6.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.87
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)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3,4-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538146
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538458
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 27664371
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(2,5-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538140
(3aR,4S,9bS)-4-(1,3-benzodioxol-5-yl)-N-(4-phenylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538176
(3aS,4R,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 51422828
(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)-4-(4-bromophenyl)-N-(3,5-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538275
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(3-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538363
(3aS,4R,9bS)-4-(3,4-dichlorophenyl)-N-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 999278
(3aR,4S,9bS)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6547521
(3aS,4R,9bR)-4-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193615

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 124538199) is (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-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](c1cc3c(cc1Br)OCO3)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is XNNVQOQZDDKIFX-ATLLOTDBSA-N. The full InChI is InChI=1S/C25H20BrClN2O4S/c26-21-12-24-23(32-13-33-24)11-20(21)25-18-6-2-5-17(18)19-10-16(7-8-22(19)28-25)34(30,31)29-15-4-1-3-14(27)9-15/h1-5,7-12,17-18,25,28-29H,6,13H2/t17-,18+,25-/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 559.87 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(6-bromo-1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 124538199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).