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

C24H24ClN3O4S — CID 17240184

IUPAC4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C24H24ClN3O4S/c1-3-12-27(13-4-2)33(31,32)17-9-11-22-20(15-17)18-6-5-7-19(18)24(26-22)16-8-10-21(25)23(14-16)28(29)30/h3-6,8-11,14-15,18-19,24,26H,1-2,7,12-13H2
InChIKeyIYLSBZXNFQCPAG-UHFFFAOYSA-N
MW485.99 g/mol
LogP5.44
Rot. Bonds8

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

4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240184) has the molecular formula C24H24ClN3O4S and a molecular weight of 485.99 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17240184
Molecular FormulaC24H24ClN3O4S
Molecular Weight485.99 g/mol
Exact Mass485.12
IUPAC Name4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2
InChIInChI=1S/C24H24ClN3O4S/c1-3-12-27(13-4-2)33(31,32)17-9-11-22-20(15-17)18-6-5-7-19(18)24(26-22)16-8-10-21(25)23(14-16)28(29)30/h3-6,8-11,14-15,18-19,24,26H,1-2,7,12-13H2
InChIKeyIYLSBZXNFQCPAG-UHFFFAOYSA-N
XLogP5.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.99
LogP ≤ 55.44
H-Bond Donors ≤ 51
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-(4-chlorophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17239380
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240137
4-(4-chloro-3-nitrophenyl)-N-cyclohexyl-N-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240185
4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237258
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398
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,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124833639
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638
N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237934
4-(4-nitrophenyl)-N-prop-2-enyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244113

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240184) is 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is C=CCN(CC=C)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1ccc(Cl)c([N+](=O)[O-])c1)N2.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is IYLSBZXNFQCPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O4S/c1-3-12-27(13-4-2)33(31,32)17-9-11-22-20(15-17)18-6-5-7-19(18)24(26-22)16-8-10-21(25)23(14-16)28(29)30/h3-6,8-11,14-15,18-19,24,26H,1-2,7,12-13H2.
What are the key properties of 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 485.99 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).