N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide

C23H30N2O3S — CID 126478615

IUPACN-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2cccnc12
InChIInChI=1S/C23H30N2O3S/c1-3-28-20-6-7-21(19-5-4-8-24-22(19)20)29(26,27)25-15(2)23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,15-18,25H,3,9-14H2,1-2H3
InChIKeyBUMQRFGCRSOBBY-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.52
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide

N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide (PubChem CID 126478615) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide
PubChem CID126478615
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide
SMILESCCOc1ccc(S(=O)(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2cccnc12
InChIInChI=1S/C23H30N2O3S/c1-3-28-20-6-7-21(19-5-4-8-24-22(19)20)29(26,27)25-15(2)23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,15-18,25H,3,9-14H2,1-2H3
InChIKeyBUMQRFGCRSOBBY-UHFFFAOYSA-N
XLogP4.52
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide (CID 126478615) is N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide is CCOc1ccc(S(=O)(=O)NC(C)C23CC4CC(CC(C4)C2)C3)c2cccnc12.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide?
The InChIKey is BUMQRFGCRSOBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-3-28-20-6-7-21(19-5-4-8-24-22(19)20)29(26,27)25-15(2)23-12-16-9-17(13-23)11-18(10-16)14-23/h4-8,15-18,25H,3,9-14H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide?
N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide has a molecular weight of 414.57 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-8-ethoxyquinoline-5-sulfonamide is sourced from PubChem (CID 126478615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).