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

C29H30N2O4S2 — CID 126002831

IUPAC(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
InChIInChI=1S/C29H30N2O4S2/c1-2-34-28-9-4-3-8-27(28)31-37(32,33)22-14-15-26-25(16-22)23-6-5-7-24(23)29(30-26)19-10-12-20(13-11-19)35-21-17-36-18-21/h3-6,8-16,21,23-24,29-31H,2,7,17-18H2,1H3/t23-,24+,29+/m0/s1
InChIKeyLLJTYAJRGPOYCG-CTVOUCONSA-N
MW534.70 g/mol
LogP6.21
Rot. Bonds8

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

(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 126002831) has the molecular formula C29H30N2O4S2 and a molecular weight of 534.70 g/mol. Its IUPAC name is (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID126002831
Molecular FormulaC29H30N2O4S2
Molecular Weight534.70 g/mol
Exact Mass534.16
IUPAC Name(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2
InChIInChI=1S/C29H30N2O4S2/c1-2-34-28-9-4-3-8-27(28)31-37(32,33)22-14-15-26-25(16-22)23-6-5-7-24(23)29(30-26)19-10-12-20(13-11-19)35-21-17-36-18-21/h3-6,8-16,21,23-24,29-31H,2,7,17-18H2,1H3/t23-,24+,29+/m0/s1
InChIKeyLLJTYAJRGPOYCG-CTVOUCONSA-N
XLogP6.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126339312
(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
(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
(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-fluorophenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 126001520
N-(2,6-dimethylphenyl)-4-[3-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 2972191
4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538457
(3aR,4S,9bS)-4-(3,4-diethoxyphenyl)-N-(4-phenoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538503
(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
(3aS,4R,9bR)-N-(4-ethoxyphenyl)-4-(4-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 40580137
(3aS,4S,9bR)-4-(2-chlorophenyl)-N-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 6559791

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of (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) is (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is CCOc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(OC3CSC3)cc1)N2.
What is the InChIKey of (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is LLJTYAJRGPOYCG-CTVOUCONSA-N. The full InChI is InChI=1S/C29H30N2O4S2/c1-2-34-28-9-4-3-8-27(28)31-37(32,33)22-14-15-26-25(16-22)23-6-5-7-24(23)29(30-26)19-10-12-20(13-11-19)35-21-17-36-18-21/h3-6,8-16,21,23-24,29-31H,2,7,17-18H2,1H3/t23-,24+,29+/m0/s1.
What are the key properties of (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
(3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 534.70 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,9bS)-N-(2-ethoxyphenyl)-4-[4-(thietan-3-yloxy)phenyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 126002831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).