4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C18H16ClN3O4S — CID 17240137

IUPAC4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C18H16ClN3O4S/c19-15-6-4-10(8-17(15)22(23)24)18-13-3-1-2-12(13)14-9-11(27(20,25)26)5-7-16(14)21-18/h1-2,4-9,12-13,18,21H,3H2,(H2,20,25,26)
InChIKeyMXOQKIBVKBSVTH-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.72
Rot. Bonds3

About 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240137) has the molecular formula C18H16ClN3O4S and a molecular weight of 405.86 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17240137
Molecular FormulaC18H16ClN3O4S
Molecular Weight405.86 g/mol
Exact Mass405.06
IUPAC Name4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESNS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C18H16ClN3O4S/c19-15-6-4-10(8-17(15)22(23)24)18-13-3-1-2-12(13)14-9-11(27(20,25)26)5-7-16(14)21-18/h1-2,4-9,12-13,18,21H,3H2,(H2,20,25,26)
InChIKeyMXOQKIBVKBSVTH-UHFFFAOYSA-N
XLogP3.72
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.72
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753
8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240125
8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240160
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398
(3aS,4S,9bR)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 98249130
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124833639
4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240185
(3aR,4S,9bS)-4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6555469
4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240184
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 3110677
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240134

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240137) is 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is MXOQKIBVKBSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S/c19-15-6-4-10(8-17(15)22(23)24)18-13-3-1-2-12(13)14-9-11(27(20,25)26)5-7-16(14)21-18/h1-2,4-9,12-13,18,21H,3H2,(H2,20,25,26).
What are the key properties of 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 405.86 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).