N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide

C19H30N2O2S — CID 14107000

IUPACN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C19H30N2O2S/c1-3-4-7-14-24(22,23)20(2)17-11-13-21-12-10-16-8-5-6-9-18(16)19(21)15-17/h5-6,8-9,17,19H,3-4,7,10-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyVFOLRVPCLXANJH-MJGOQNOKSA-N
MW350.53 g/mol
LogP3.20
Rot. Bonds6

About N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide

N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide (PubChem CID 14107000) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide
PubChem CID14107000
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC NameN-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide
SMILESCCCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1
InChIInChI=1S/C19H30N2O2S/c1-3-4-7-14-24(22,23)20(2)17-11-13-21-12-10-16-8-5-6-9-18(16)19(21)15-17/h5-6,8-9,17,19H,3-4,7,10-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyVFOLRVPCLXANJH-MJGOQNOKSA-N
XLogP3.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide?
The IUPAC name of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide (CID 14107000) is N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide.
What is the SMILES notation for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide?
The canonical SMILES for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide is CCCCCS(=O)(=O)N(C)[C@@H]1CCN2CCc3ccccc3[C@@H]2C1.
What is the InChIKey of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide?
The InChIKey is VFOLRVPCLXANJH-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-3-4-7-14-24(22,23)20(2)17-11-13-21-12-10-16-8-5-6-9-18(16)19(21)15-17/h5-6,8-9,17,19H,3-4,7,10-15H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide?
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide has a molecular weight of 350.53 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylpentane-1-sulfonamide is sourced from PubChem (CID 14107000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).