N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

C29H30N2O3S2 — CID 2972191

IUPACN-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(OC3CSC3)c1)N2
InChIInChI=1S/C29H30N2O3S2/c1-18-6-3-7-19(2)28(18)31-36(32,33)23-12-13-27-26(15-23)24-10-5-11-25(24)29(30-27)20-8-4-9-21(14-20)34-22-16-35-17-22/h3-10,12-15,22,24-25,29-31H,11,16-17H2,1-2H3
InChIKeyYCUQMZCGZGWQBP-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.42
Rot. Bonds6

About N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide

N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 2972191) has the molecular formula C29H30N2O3S2 and a molecular weight of 518.70 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID2972191
Molecular FormulaC29H30N2O3S2
Molecular Weight518.70 g/mol
Exact Mass518.17
IUPAC NameN-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(OC3CSC3)c1)N2
InChIInChI=1S/C29H30N2O3S2/c1-18-6-3-7-19(2)28(18)31-36(32,33)23-12-13-27-26(15-23)24-10-5-11-25(24)29(30-27)20-8-4-9-21(14-20)34-22-16-35-17-22/h3-10,12-15,22,24-25,29-31H,11,16-17H2,1-2H3
InChIKeyYCUQMZCGZGWQBP-UHFFFAOYSA-N
XLogP6.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.42
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'}

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Related Compounds

(3aR,4S,9bS)-N-(4-methylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126009287
(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126001520
(3aR,4S,9bS)-N-(3-chlorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339200
(3aR,4S,9bS)-N-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339312
4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 4683948
(3aR,4S,9bS)-N-(2-fluorophenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126008058
(3aS,4R,9bR)-4-(2,3-dimethoxyphenyl)-N-(2,6-dimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 22193564
(3aR,4S,9bS)-N-(2,5-dimethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126004002
ethyl (3aS,4R,9bS)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 6969653
(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126002831
N-(3-methoxyphenyl)-4-(3-methylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 4076246
4-(3-methoxyphenyl)-N-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17243986

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 2972191) is N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is Cc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)C1C=CCC1C(c1cccc(OC3CSC3)c1)N2.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is YCUQMZCGZGWQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O3S2/c1-18-6-3-7-19(2)28(18)31-36(32,33)23-12-13-27-26(15-23)24-10-5-11-25(24)29(30-27)20-8-4-9-21(14-20)34-22-16-35-17-22/h3-10,12-15,22,24-25,29-31H,11,16-17H2,1-2H3.
What are the key properties of N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 518.70 g/mol, XLogP of 6.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 2972191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).