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

C21H22ClN3O4S — CID 17240472

IUPAC4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2
InChIInChI=1S/C21H22ClN3O4S/c1-12(2)24-30(28,29)14-7-9-20-17(11-14)15-4-3-5-16(15)21(23-20)18-10-13(25(26)27)6-8-19(18)22/h3-4,6-12,15-16,21,23-24H,5H2,1-2H3
InChIKeySRABIDSZDSDXQI-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.76
Rot. Bonds5

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

4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17240472) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17240472
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2
InChIInChI=1S/C21H22ClN3O4S/c1-12(2)24-30(28,29)14-7-9-20-17(11-14)15-4-3-5-16(15)21(23-20)18-10-13(25(26)27)6-8-19(18)22/h3-4,6-12,15-16,21,23-24H,5H2,1-2H3
InChIKeySRABIDSZDSDXQI-UHFFFAOYSA-N
XLogP4.76
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.76
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,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-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240474
(3aR,4S,9bS)-4-(2-chloro-5-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 797607
(3aR,4R,9bR)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433691
(3aS,4R,9bS)-4-(2-chloro-5-nitrophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 6969686
(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
(3aS,4R,9bR)-4-(2-chloro-5-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 7433678
4-(2-methylphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241738
(3aR,4S,9bS)-N-(2,5-dichlorophenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538262
4-(2-hydroxy-5-nitrophenyl)-N-(4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240903
4-(2-chloro-5-nitrophenyl)-8-(2-methoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240512

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17240472) is 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CC(C)NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cc([N+](=O)[O-])ccc1Cl)N2.
What is the InChIKey of 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is SRABIDSZDSDXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-12(2)24-30(28,29)14-7-9-20-17(11-14)15-4-3-5-16(15)21(23-20)18-10-13(25(26)27)6-8-19(18)22/h3-4,6-12,15-16,21,23-24H,5H2,1-2H3.
What are the key properties of 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 447.94 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-nitrophenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17240472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).