N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide

C16H14N2O4S — CID 121398624

IUPACN-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide
SMILESCC1(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)CC1
InChIInChI=1S/C16H14N2O4S/c1-16(5-6-16)18-23(21,22)10-7-9-3-2-4-11-13(9)12(8-10)15(20)17-14(11)19/h2-4,7-8,18H,5-6H2,1H3,(H,17,19,20)
InChIKeyCRQPUQZVOLMNMZ-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.55
Rot. Bonds3

About N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide

N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide (PubChem CID 121398624) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide
PubChem CID121398624
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC NameN-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide
SMILESCC1(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)CC1
InChIInChI=1S/C16H14N2O4S/c1-16(5-6-16)18-23(21,22)10-7-9-3-2-4-11-13(9)12(8-10)15(20)17-14(11)19/h2-4,7-8,18H,5-6H2,1H3,(H,17,19,20)
InChIKeyCRQPUQZVOLMNMZ-UHFFFAOYSA-N
XLogP1.55
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
The IUPAC name of N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide (CID 121398624) is N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
The canonical SMILES for N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide is CC1(NS(=O)(=O)c2cc3c4c(cccc4c2)C(=O)NC3=O)CC1.
What is the InChIKey of N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
The InChIKey is CRQPUQZVOLMNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-16(5-6-16)18-23(21,22)10-7-9-3-2-4-11-13(9)12(8-10)15(20)17-14(11)19/h2-4,7-8,18H,5-6H2,1H3,(H,17,19,20).
What are the key properties of N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide?
N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide has a molecular weight of 330.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclopropyl)-1,3-dioxobenzo[de]isoquinoline-5-sulfonamide is sourced from PubChem (CID 121398624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).