(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C18H16Cl2N2O2S — CID 7472120

IUPAC(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C18H16Cl2N2O2S/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(25(21,23)24)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H2,21,23,24)/t12-,13-,18-/m1/s1
InChIKeyPPMWCCMDBSXZCG-SNUQEOBHSA-N
MW395.31 g/mol
LogP4.47
Rot. Bonds2

About (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 7472120) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID7472120
Molecular FormulaC18H16Cl2N2O2S
Molecular Weight395.31 g/mol
Exact Mass394.03
IUPAC Name(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2
InChIInChI=1S/C18H16Cl2N2O2S/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(25(21,23)24)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H2,21,23,24)/t12-,13-,18-/m1/s1
InChIKeyPPMWCCMDBSXZCG-SNUQEOBHSA-N
XLogP4.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 54.47
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

4-(2-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239483
4-(2,4-dichlorophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241426
4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242992
4-(2,4-dichlorophenyl)-8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 3751785
4-(2,4-dichlorophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241440
(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
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240137
(3aR,4S,9bS)-4-(2,5-dibromothiophen-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678248
(3aR,4S,9bS)-4-(4-bromothiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118683015
N-[(3aS,4S,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]acetamide
CID 1115707
4-(1-benzothiophen-7-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 118678330

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 7472120) is (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccc(Cl)cc1Cl)N2.
What is the InChIKey of (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is PPMWCCMDBSXZCG-SNUQEOBHSA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(25(21,23)24)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H2,21,23,24)/t12-,13-,18-/m1/s1.
What are the key properties of (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 395.31 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9bR)-4-(2,4-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 7472120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).