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

C22H26N2O4S — CID 17237767

IUPAC4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(C2Nc3ccc(S(=O)(=O)NC(C)C)cc3C3C=CCC32)cc1O
InChIInChI=1S/C22H26N2O4S/c1-13(2)24-29(26,27)15-8-9-19-18(12-15)16-5-4-6-17(16)22(23-19)14-7-10-21(28-3)20(25)11-14/h4-5,7-13,16-17,22-25H,6H2,1-3H3
InChIKeyJFNSMSLPDWOBTH-UHFFFAOYSA-N
MW414.53 g/mol
LogP3.91
Rot. Bonds5

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

4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (PubChem CID 17237767) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.

Molecular Properties

Compound Name4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
PubChem CID17237767
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
SMILESCOc1ccc(C2Nc3ccc(S(=O)(=O)NC(C)C)cc3C3C=CCC32)cc1O
InChIInChI=1S/C22H26N2O4S/c1-13(2)24-29(26,27)15-8-9-19-18(12-15)16-5-4-6-17(16)22(23-19)14-7-10-21(28-3)20(25)11-14/h4-5,7-13,16-17,22-25H,6H2,1-3H3
InChIKeyJFNSMSLPDWOBTH-UHFFFAOYSA-N
XLogP3.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 53.91
H-Bond Donors ≤ 53
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

N-(4-ethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17237753
5-(8-iodo-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-2-methoxyphenol
CID 17237717
4-(4-ethoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242212
4-[4-(diethylamino)phenyl]-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238919
4-(2-methylphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241738
N-benzyl-4-(3,4-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17241899
[4-(3-hydroxy-4-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]-pyrrolidin-1-ylmethanone
CID 17237842
5-[8-(diethylamino)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-2-methoxyphenol
CID 17237706
(3aR,4S,9bS)-N-(2,4-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538518
(3aR,4S,9bS)-4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 124538389
(3aR,4R,9bS)-N-(3,4-dimethylphenyl)-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 25045148
methyl 4-[(4S)-8-[(4-methoxyphenyl)sulfamoyl]-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 21234054

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The IUPAC name of 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide (CID 17237767) is 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide.
What is the SMILES notation for 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The canonical SMILES for 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is COc1ccc(C2Nc3ccc(S(=O)(=O)NC(C)C)cc3C3C=CCC32)cc1O.
What is the InChIKey of 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
The InChIKey is JFNSMSLPDWOBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-13(2)24-29(26,27)15-8-9-19-18(12-15)16-5-4-6-17(16)22(23-19)14-7-10-21(28-3)20(25)11-14/h4-5,7-13,16-17,22-25H,6H2,1-3H3.
What are the key properties of 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide?
4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4-methoxyphenyl)-N-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide is sourced from PubChem (CID 17237767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).