2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide

C13H17N3O4S — CID 119965032

IUPAC2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H17N3O4S/c1-14-6-3-7-15-21(19,20)9-4-5-10-11(8-9)13(18)16(2)12(10)17/h4-5,8,14-15H,3,6-7H2,1-2H3
InChIKeyWNDVFKPWWUUXTM-UHFFFAOYSA-N
MW311.36 g/mol
LogP-0.20
Rot. Bonds6

About 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide

2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide (PubChem CID 119965032) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide
PubChem CID119965032
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C13H17N3O4S/c1-14-6-3-7-15-21(19,20)9-4-5-10-11(8-9)13(18)16(2)12(10)17/h4-5,8,14-15H,3,6-7H2,1-2H3
InChIKeyWNDVFKPWWUUXTM-UHFFFAOYSA-N
XLogP-0.20
TPSA95.58 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 ≤ 5-0.20
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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Related Compounds

N-benzyl-2-methyl-1,3-dioxoisoindole-5-sulfonamide
CID 51702797
2-methyl-1,3-dioxo-N-(2-pyrrolidin-3-ylethyl)isoindole-5-sulfonamide;hydrochloride
CID 119977325
4-bromo-3-methyl-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43606030
N-[3-(methylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 119964824
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
3-chloro-N-[3-(methylamino)propyl]benzenesulfonamide
CID 43605915
3-iodo-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965124
2-methyl-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylisoindole-1,3-dione
CID 119978462
N-[3-(methylamino)propyl]-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 119965027
3,4-dimethyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)benzenesulfonamide
CID 110732709
N-[3-(methylamino)propyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide;hydrochloride
CID 119964840
N-(3-hydroxypropyl)-1,3-dioxoisoindole-5-sulfonamide
CID 100820371

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide?
The IUPAC name of 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide (CID 119965032) is 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide is CNCCCNS(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide?
The InChIKey is WNDVFKPWWUUXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-14-6-3-7-15-21(19,20)9-4-5-10-11(8-9)13(18)16(2)12(10)17/h4-5,8,14-15H,3,6-7H2,1-2H3.
What are the key properties of 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide?
2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide has a molecular weight of 311.36 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(methylamino)propyl]-1,3-dioxoisoindole-5-sulfonamide is sourced from PubChem (CID 119965032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).