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

C24H28N2O4S — CID 122192788

IUPACN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCCC1C3
InChIInChI=1S/C24H28N2O4S/c1-29-23-12-20-18-10-15(25-31(3,27)28)7-8-17(18)22-14-26-9-5-4-6-16(26)11-19(22)21(20)13-24(23)30-2/h7-8,10,12-13,16,25H,4-6,9,11,14H2,1-3H3
InChIKeyPQRKJBDDRMUNBV-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.29
Rot. Bonds4

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

N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide (PubChem CID 122192788) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 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)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide
PubChem CID122192788
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC NameN-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)CN1CCCCC1C3
InChIInChI=1S/C24H28N2O4S/c1-29-23-12-20-18-10-15(25-31(3,27)28)7-8-17(18)22-14-26-9-5-4-6-16(26)11-19(22)21(20)13-24(23)30-2/h7-8,10,12-13,16,25H,4-6,9,11,14H2,1-3H3
InChIKeyPQRKJBDDRMUNBV-UHFFFAOYSA-N
XLogP4.29
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.29
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)methanesulfonamide?
The IUPAC name of N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide (CID 122192788) is N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide.
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)methanesulfonamide?
The canonical SMILES for N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide is COc1cc2c3c(c4ccc(NS(C)(=O)=O)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)methanesulfonamide?
The InChIKey is PQRKJBDDRMUNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-29-23-12-20-18-10-15(25-31(3,27)28)7-8-17(18)22-14-26-9-5-4-6-16(26)11-19(22)21(20)13-24(23)30-2/h7-8,10,12-13,16,25H,4-6,9,11,14H2,1-3H3.
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)methanesulfonamide?
N-(2,3-dimethoxy-11,12,13,14,14a,15-hexahydro-9H-phenanthro[9,10-b]quinolizin-6-yl)methanesulfonamide has a molecular weight of 440.57 g/mol, XLogP of 4.29, 4 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)methanesulfonamide is sourced from PubChem (CID 122192788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).