N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide

C23H26N2O4S — CID 46187498

IUPACN-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)C[C@@H]1CCCN1C3
InChIInChI=1S/C23H26N2O4S/c1-28-22-11-19-17-9-14(24-30(3,26)27)6-7-16(17)18-10-15-5-4-8-25(15)13-21(18)20(19)12-23(22)29-2/h6-7,9,11-12,15,24H,4-5,8,10,13H2,1-3H3/t15-/m0/s1
InChIKeyQXVBXIYOWXJTLB-HNNXBMFYSA-N
MW426.54 g/mol
LogP3.90
Rot. Bonds4

About N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide

N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide (PubChem CID 46187498) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
PubChem CID46187498
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide
SMILESCOc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)C[C@@H]1CCCN1C3
InChIInChI=1S/C23H26N2O4S/c1-28-22-11-19-17-9-14(24-30(3,26)27)6-7-16(17)18-10-15-5-4-8-25(15)13-21(18)20(19)12-23(22)29-2/h6-7,9,11-12,15,24H,4-5,8,10,13H2,1-3H3/t15-/m0/s1
InChIKeyQXVBXIYOWXJTLB-HNNXBMFYSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.90
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-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide?
The IUPAC name of N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide (CID 46187498) is N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide is COc1cc2c3c(c4ccc(NS(C)(=O)=O)cc4c2cc1OC)C[C@@H]1CCCN1C3.
What is the InChIKey of N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide?
The InChIKey is QXVBXIYOWXJTLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-28-22-11-19-17-9-14(24-30(3,26)27)6-7-16(17)18-10-15-5-4-8-25(15)13-21(18)20(19)12-23(22)29-2/h6-7,9,11-12,15,24H,4-5,8,10,13H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide?
N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide has a molecular weight of 426.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13aS)-6,7-dimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-3-yl]methanesulfonamide is sourced from PubChem (CID 46187498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).