N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide

C26H32N2O4S — CID 122192790

IUPACN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(=O)(=O)C(C)C)cc4c2cc1OC)CN1CCCCC1C3
InChIInChI=1S/C26H32N2O4S/c1-16(2)33(29,30)27-17-8-9-19-20(11-17)22-13-25(31-3)26(32-4)14-23(22)21-12-18-7-5-6-10-28(18)15-24(19)21/h8-9,11,13-14,16,18,27H,5-7,10,12,15H2,1-4H3
InChIKeyHOSXZPASGIYTBL-UHFFFAOYSA-N
MW468.62 g/mol
LogP5.07
Rot. Bonds5

About N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide

N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide (PubChem CID 122192790) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide
PubChem CID122192790
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC NameN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(=O)(=O)C(C)C)cc4c2cc1OC)CN1CCCCC1C3
InChIInChI=1S/C26H32N2O4S/c1-16(2)33(29,30)27-17-8-9-19-20(11-17)22-13-25(31-3)26(32-4)14-23(22)21-12-18-7-5-6-10-28(18)15-24(19)21/h8-9,11,13-14,16,18,27H,5-7,10,12,15H2,1-4H3
InChIKeyHOSXZPASGIYTBL-UHFFFAOYSA-N
XLogP5.07
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide?
The IUPAC name of N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide (CID 122192790) is N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide.
What is the SMILES notation for N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide?
The canonical SMILES for N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide is COc1cc2c3c(c4ccc(NS(=O)(=O)C(C)C)cc4c2cc1OC)CN1CCCCC1C3.
What is the InChIKey of N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide?
The InChIKey is HOSXZPASGIYTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-16(2)33(29,30)27-17-8-9-19-20(11-17)22-13-25(31-3)26(32-4)14-23(22)21-12-18-7-5-6-10-28(18)15-24(19)21/h8-9,11,13-14,16,18,27H,5-7,10,12,15H2,1-4H3.
What are the key properties of N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide?
N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)propane-2-sulfonamide is sourced from PubChem (CID 122192790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).