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

C21H26N2O2S2 — CID 17237411

IUPACN,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1sccc1C)N2
InChIInChI=1S/C21H26N2O2S2/c1-4-23(5-2)27(24,25)15-9-10-19-18(13-15)16-7-6-8-17(16)20(22-19)21-14(3)11-12-26-21/h6-7,9-13,16-17,20,22H,4-5,8H2,1-3H3
InChIKeyJYLAWZHUMLANQM-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.91
Rot. Bonds5

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

N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237411) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237411
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC NameN,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1sccc1C)N2
InChIInChI=1S/C21H26N2O2S2/c1-4-23(5-2)27(24,25)15-9-10-19-18(13-15)16-7-6-8-17(16)20(22-19)21-14(3)11-12-26-21/h6-7,9-13,16-17,20,22H,4-5,8H2,1-3H3
InChIKeyJYLAWZHUMLANQM-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-methyl-4-(3-methylthiophen-2-yl)-N-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237424
N-(3,5-dimethylphenyl)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237414
N,N-diethyl-4-(4-methylsulfanylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17244378
4-(3-methylthiophen-2-yl)-N-(oxolan-2-ylmethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237494
N,N-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17237518
8-(2-methylpropoxy)-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237462
N,N-bis(prop-2-enyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237934
N,N-diethyl-4-(9-ethylcarbazol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237073
N-cyclohexyl-N-methyl-4-(5-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237597
7,9-dimethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237387
4-[4-(dimethylamino)phenyl]-N,N-bis(prop-2-enyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237258
(3aR,4S,9bS)-4-(4-bromophenyl)-N,N-dimethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 29114106

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237411) is N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1sccc1C)N2.
What is the InChIKey of N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is JYLAWZHUMLANQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-4-23(5-2)27(24,25)15-9-10-19-18(13-15)16-7-6-8-17(16)20(22-19)21-14(3)11-12-26-21/h6-7,9-13,16-17,20,22H,4-5,8H2,1-3H3.
What are the key properties of N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 402.59 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-methylthiophen-2-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).