N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C25H25N3O3S — CID 76619026

IUPACN-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCC(C)(C)ON=c1c2cc(NS(C)(=O)=O)ccc2ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C25H25N3O3S/c1-25(2,3)31-27-24-21-15-20(28-32(4,29)30)12-10-18(21)11-13-23-22(24)14-19(16-26-23)17-8-6-5-7-9-17/h5-16,28H,1-4H3
InChIKeySFOXZOPDGWWGET-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.06
Rot. Bonds4

About N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 76619026) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-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-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID76619026
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC NameN-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCC(C)(C)ON=c1c2cc(NS(C)(=O)=O)ccc2ccc2ncc(-c3ccccc3)cc12
InChIInChI=1S/C25H25N3O3S/c1-25(2,3)31-27-24-21-15-20(28-32(4,29)30)12-10-18(21)11-13-23-22(24)14-19(16-26-23)17-8-6-5-7-9-17/h5-16,28H,1-4H3
InChIKeySFOXZOPDGWWGET-UHFFFAOYSA-N
XLogP5.06
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-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-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 76619026) is N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-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-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-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-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CC(C)(C)ON=c1c2cc(NS(C)(=O)=O)ccc2ccc2ncc(-c3ccccc3)cc12.
What is the InChIKey of N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is SFOXZOPDGWWGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-25(2,3)31-27-24-21-15-20(28-32(4,29)30)12-10-18(21)11-13-23-22(24)14-19(16-26-23)17-8-6-5-7-9-17/h5-16,28H,1-4H3.
What are the key properties of N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-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 447.56 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylpropan-2-yl)oxyimino]-5-phenyl-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 76619026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).