N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide

C20H20N4O3S — CID 164620926

IUPACN-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NS(C)(=O)=O)cc34)C21
InChIInChI=1S/C20H20N4O3S/c1-23-17-6-4-3-5-14(17)20(25)24-10-9-13-15-11-12(22-28(2,26)27)7-8-16(15)21-18(13)19(23)24/h3-8,11,19,21-22H,9-10H2,1-2H3
InChIKeyUZIZABLZBXLBGG-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.69
Rot. Bonds2

About N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide

N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide (PubChem CID 164620926) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide
PubChem CID164620926
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NS(C)(=O)=O)cc34)C21
InChIInChI=1S/C20H20N4O3S/c1-23-17-6-4-3-5-14(17)20(25)24-10-9-13-15-11-12(22-28(2,26)27)7-8-16(15)21-18(13)19(23)24/h3-8,11,19,21-22H,9-10H2,1-2H3
InChIKeyUZIZABLZBXLBGG-UHFFFAOYSA-N
XLogP2.69
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide?
The IUPAC name of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide (CID 164620926) is N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide.
What is the SMILES notation for N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide?
The canonical SMILES for N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NS(C)(=O)=O)cc34)C21.
What is the InChIKey of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide?
The InChIKey is UZIZABLZBXLBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-23-17-6-4-3-5-14(17)20(25)24-10-9-13-15-11-12(22-28(2,26)27)7-8-16(15)21-18(13)19(23)24/h3-8,11,19,21-22H,9-10H2,1-2H3.
What are the key properties of N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide?
N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)methanesulfonamide is sourced from PubChem (CID 164620926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).