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

C20H21BrN2O2S — CID 29114106

IUPAC(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C20H21BrN2O2S/c1-23(2)26(24,25)15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,5H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyUOSMDAFBLHQGFX-SQGPQFPESA-N
MW433.37 g/mol
LogP4.53
Rot. Bonds3

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

(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 29114106) has the molecular formula C20H21BrN2O2S and a molecular weight of 433.37 g/mol. Its IUPAC name is (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID29114106
Molecular FormulaC20H21BrN2O2S
Molecular Weight433.37 g/mol
Exact Mass432.05
IUPAC Name(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2
InChIInChI=1S/C20H21BrN2O2S/c1-23(2)26(24,25)15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,5H2,1-2H3/t16-,17+,20+/m0/s1
InChIKeyUOSMDAFBLHQGFX-SQGPQFPESA-N
XLogP4.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
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

4-(5-bromo-2-hydroxyphenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238739
(3aR,4S,9bS)-N,4-bis(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538374
(3aS,4R,9bR)-8-bromo-4-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7187761
(3aR,4S,9bS)-4-(4-bromophenyl)-8-(2-cyclopropylethylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 148942866
4-(2-chlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239509
(3aR,4S,9bR)-4-(4-bromophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7060443
4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241426
(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-(dimethylamino)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237211
N,N-diethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244378
N-cyclohexyl-N-methyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244392
(3aS,4S,9bS)-4-(4-bromophenyl)-8-chloro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 11898166

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 29114106) is (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CN(C)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Br)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is UOSMDAFBLHQGFX-SQGPQFPESA-N. The full InChI is InChI=1S/C20H21BrN2O2S/c1-23(2)26(24,25)15-10-11-19-18(12-15)16-4-3-5-17(16)20(22-19)13-6-8-14(21)9-7-13/h3-4,6-12,16-17,20,22H,5H2,1-2H3/t16-,17+,20+/m0/s1.
What are the key properties of (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 433.37 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 29114106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).