N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C25H22ClN3O4S — CID 17240474

IUPACN-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(C2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3C3C=CCC32)c1
InChIInChI=1S/C25H22ClN3O4S/c26-23-11-9-17(29(30)31)13-22(23)25-20-8-4-7-19(20)21-14-18(10-12-24(21)28-25)34(32,33)27-15-16-5-2-1-3-6-16/h1-7,9-14,19-20,25,27-28H,8,15H2
InChIKeyHRZZHJQKVOHIRN-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.55
Rot. Bonds6

About N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240474) has the molecular formula C25H22ClN3O4S and a molecular weight of 495.99 g/mol. Its IUPAC name is N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17240474
Molecular FormulaC25H22ClN3O4S
Molecular Weight495.99 g/mol
Exact Mass495.10
IUPAC NameN-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(C2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3C3C=CCC32)c1
InChIInChI=1S/C25H22ClN3O4S/c26-23-11-9-17(29(30)31)13-22(23)25-20-8-4-7-19(20)21-14-18(10-12-24(21)28-25)34(32,33)27-15-16-5-2-1-3-6-16/h1-7,9-14,19-20,25,27-28H,8,15H2
InChIKeyHRZZHJQKVOHIRN-UHFFFAOYSA-N
XLogP5.55
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.55
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

4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240472
N-benzyl-4-(3-chlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238585
(3aS,4R,9bR)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433678
N-benzyl-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243825
N-benzyl-4-(5-bromo-2-hydroxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238753
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-N-(2,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538511
N-benzyl-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242056
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797607
(3aR,4R,9bS)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7433595
(3aS,4R,9bR)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7433597
(3aR,4S,9bS)-8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 10957291
8-nitro-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 2967505

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240474) is N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is O=[N+]([O-])c1ccc(Cl)c(C2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3C3C=CCC32)c1.
What is the InChIKey of N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is HRZZHJQKVOHIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4S/c26-23-11-9-17(29(30)31)13-22(23)25-20-8-4-7-19(20)21-14-18(10-12-24(21)28-25)34(32,33)27-15-16-5-2-1-3-6-16/h1-7,9-14,19-20,25,27-28H,8,15H2.
What are the key properties of N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 495.99 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).