4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide

C13H17N3O4S — CID 61456164

IUPAC4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide
SMILESCN1C(=O)c2ccc(NS(=O)(=O)CCCCN)cc2C1=O
InChIInChI=1S/C13H17N3O4S/c1-16-12(17)10-5-4-9(8-11(10)13(16)18)15-21(19,20)7-3-2-6-14/h4-5,8,15H,2-3,6-7,14H2,1H3
InChIKeyOLGRCVXHAXOHGU-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.39
Rot. Bonds6

About 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide

4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide (PubChem CID 61456164) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide
PubChem CID61456164
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide
SMILESCN1C(=O)c2ccc(NS(=O)(=O)CCCCN)cc2C1=O
InChIInChI=1S/C13H17N3O4S/c1-16-12(17)10-5-4-9(8-11(10)13(16)18)15-21(19,20)7-3-2-6-14/h4-5,8,15H,2-3,6-7,14H2,1H3
InChIKeyOLGRCVXHAXOHGU-UHFFFAOYSA-N
XLogP0.39
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide?
The IUPAC name of 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide (CID 61456164) is 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide.
What is the SMILES notation for 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide?
The canonical SMILES for 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide is CN1C(=O)c2ccc(NS(=O)(=O)CCCCN)cc2C1=O.
What is the InChIKey of 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide?
The InChIKey is OLGRCVXHAXOHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-16-12(17)10-5-4-9(8-11(10)13(16)18)15-21(19,20)7-3-2-6-14/h4-5,8,15H,2-3,6-7,14H2,1H3.
What are the key properties of 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide?
4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide has a molecular weight of 311.36 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-methyl-1,3-dioxoisoindol-5-yl)butane-1-sulfonamide is sourced from PubChem (CID 61456164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).