N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C20H23N3O3S — CID 53310120

IUPACN-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCCCCN(C)c1cnc2ccc3ccc(NS(C)(=O)=O)cc3c(=O)c2c1
InChIInChI=1S/C20H23N3O3S/c1-4-5-10-23(2)16-12-18-19(21-13-16)9-7-14-6-8-15(22-27(3,25)26)11-17(14)20(18)24/h6-9,11-13,22H,4-5,10H2,1-3H3
InChIKeyDRDZYRKUFMNEGS-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.36
Rot. Bonds6

About N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 53310120) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID53310120
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCCCCN(C)c1cnc2ccc3ccc(NS(C)(=O)=O)cc3c(=O)c2c1
InChIInChI=1S/C20H23N3O3S/c1-4-5-10-23(2)16-12-18-19(21-13-16)9-7-14-6-8-15(22-27(3,25)26)11-17(14)20(18)24/h6-9,11-13,22H,4-5,10H2,1-3H3
InChIKeyDRDZYRKUFMNEGS-UHFFFAOYSA-N
XLogP3.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The IUPAC name of N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 53310120) is N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.
What is the SMILES notation for N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The canonical SMILES for N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CCCCN(C)c1cnc2ccc3ccc(NS(C)(=O)=O)cc3c(=O)c2c1.
What is the InChIKey of N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is DRDZYRKUFMNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-4-5-10-23(2)16-12-18-19(21-13-16)9-7-14-6-8-15(22-27(3,25)26)11-17(14)20(18)24/h6-9,11-13,22H,4-5,10H2,1-3H3.
What are the key properties of N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[butyl(methyl)amino]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 53310120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).