2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione

C14H18N2O4S — CID 106722966

IUPAC2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
SMILESCCCS(=O)(=O)CCNc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C14H18N2O4S/c1-3-7-21(19,20)8-6-15-10-4-5-11-12(9-10)14(18)16(2)13(11)17/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyDGHQRVWLUXBDBA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.15
Rot. Bonds6

About 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione

2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione (PubChem CID 106722966) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
PubChem CID106722966
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione
SMILESCCCS(=O)(=O)CCNc1ccc2c(c1)C(=O)N(C)C2=O
InChIInChI=1S/C14H18N2O4S/c1-3-7-21(19,20)8-6-15-10-4-5-11-12(9-10)14(18)16(2)13(11)17/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyDGHQRVWLUXBDBA-UHFFFAOYSA-N
XLogP1.15
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(butylamino)-2-methylisoindole-1,3-dione
CID 14911570
5-(heptylamino)-2-methylisoindole-1,3-dione
CID 14911571
N-(2-methyl-1,3-dioxoisoindol-5-yl)ethanesulfonamide
CID 60656195
3,4-difluoro-N-(2-propylsulfonylethyl)aniline
CID 106723062
5-(3-ethoxypropylamino)-2-methylisoindole-1,3-dione
CID 65176586
2-methyl-5-(4,4,4-trifluorobutylamino)isoindole-1,3-dione
CID 115513437
N-[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]ethyl]acetamide
CID 103604422
5-(3-methoxypropylamino)-2-methylisoindole-1,3-dione
CID 54936023
N,N-dimethyl-3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]propanamide
CID 60961200
4-chloro-N-(2-propylsulfonylethyl)aniline
CID 106513312
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]acetic acid
CID 28897269
2-methyl-5-(2-methylidenebutylamino)isoindole-1,3-dione
CID 66045442

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione (CID 106722966) is 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione is CCCS(=O)(=O)CCNc1ccc2c(c1)C(=O)N(C)C2=O.
What is the InChIKey of 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione?
The InChIKey is DGHQRVWLUXBDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-3-7-21(19,20)8-6-15-10-4-5-11-12(9-10)14(18)16(2)13(11)17/h4-5,9,15H,3,6-8H2,1-2H3.
What are the key properties of 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione?
2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione has a molecular weight of 310.38 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-propylsulfonylethylamino)isoindole-1,3-dione is sourced from PubChem (CID 106722966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).