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

C29H30N2O4S — CID 122192791

IUPACN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(=O)(=O)c5ccccc5)cc4c2cc1OC)CN1CCCCC1C3
InChIInChI=1S/C29H30N2O4S/c1-34-28-16-25-23-14-19(30-36(32,33)21-9-4-3-5-10-21)11-12-22(23)27-18-31-13-7-6-8-20(31)15-24(27)26(25)17-29(28)35-2/h3-5,9-12,14,16-17,20,30H,6-8,13,15,18H2,1-2H3
InChIKeyHRSHFNFGNOBKPJ-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.72
Rot. Bonds5

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

N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide (PubChem CID 122192791) has the molecular formula C29H30N2O4S and a molecular weight of 502.64 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)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide
PubChem CID122192791
Molecular FormulaC29H30N2O4S
Molecular Weight502.64 g/mol
Exact Mass502.19
IUPAC NameN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(=O)(=O)c5ccccc5)cc4c2cc1OC)CN1CCCCC1C3
InChIInChI=1S/C29H30N2O4S/c1-34-28-16-25-23-14-19(30-36(32,33)21-9-4-3-5-10-21)11-12-22(23)27-18-31-13-7-6-8-20(31)15-24(27)26(25)17-29(28)35-2/h3-5,9-12,14,16-17,20,30H,6-8,13,15,18H2,1-2H3
InChIKeyHRSHFNFGNOBKPJ-UHFFFAOYSA-N
XLogP5.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.72
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)benzenesulfonamide?
The IUPAC name of N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide (CID 122192791) is N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide.
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)benzenesulfonamide?
The canonical SMILES for N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide is COc1cc2c3c(c4ccc(NS(=O)(=O)c5ccccc5)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)benzenesulfonamide?
The InChIKey is HRSHFNFGNOBKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4S/c1-34-28-16-25-23-14-19(30-36(32,33)21-9-4-3-5-10-21)11-12-22(23)27-18-31-13-7-6-8-20(31)15-24(27)26(25)17-29(28)35-2/h3-5,9-12,14,16-17,20,30H,6-8,13,15,18H2,1-2H3.
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)benzenesulfonamide?
N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)benzenesulfonamide has a molecular weight of 502.64 g/mol, XLogP of 5.72, 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)benzenesulfonamide is sourced from PubChem (CID 122192791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).