N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide

C21H28N8O4S — CID 123534068

IUPACN-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide
SMILESCN1CCOc2c(N(CCN3CCNCC3)S(C)(=O)=O)nn3c(-c4cccc(O)c4)nnc3c21
InChIInChI=1S/C21H28N8O4S/c1-26-12-13-33-18-17(26)20-24-23-19(15-4-3-5-16(30)14-15)29(20)25-21(18)28(34(2,31)32)11-10-27-8-6-22-7-9-27/h3-5,14,22,30H,6-13H2,1-2H3
InChIKeyMOJCUHJTCLHHLC-UHFFFAOYSA-N
MW488.57 g/mol
LogP-0.00
Rot. Bonds6

About N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide

N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide (PubChem CID 123534068) has the molecular formula C21H28N8O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide
PubChem CID123534068
Molecular FormulaC21H28N8O4S
Molecular Weight488.57 g/mol
Exact Mass488.20
IUPAC NameN-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide
SMILESCN1CCOc2c(N(CCN3CCNCC3)S(C)(=O)=O)nn3c(-c4cccc(O)c4)nnc3c21
InChIInChI=1S/C21H28N8O4S/c1-26-12-13-33-18-17(26)20-24-23-19(15-4-3-5-16(30)14-15)29(20)25-21(18)28(34(2,31)32)11-10-27-8-6-22-7-9-27/h3-5,14,22,30H,6-13H2,1-2H3
InChIKeyMOJCUHJTCLHHLC-UHFFFAOYSA-N
XLogP-0.00
TPSA128.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
The IUPAC name of N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide (CID 123534068) is N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
The canonical SMILES for N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide is CN1CCOc2c(N(CCN3CCNCC3)S(C)(=O)=O)nn3c(-c4cccc(O)c4)nnc3c21.
What is the InChIKey of N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
The InChIKey is MOJCUHJTCLHHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O4S/c1-26-12-13-33-18-17(26)20-24-23-19(15-4-3-5-16(30)14-15)29(20)25-21(18)28(34(2,31)32)11-10-27-8-6-22-7-9-27/h3-5,14,22,30H,6-13H2,1-2H3.
What are the key properties of N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide?
N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide has a molecular weight of 488.57 g/mol, XLogP of -0.00, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-hydroxyphenyl)-13-methyl-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]-N-(2-piperazin-1-ylethyl)methanesulfonamide is sourced from PubChem (CID 123534068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).