4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

C21H21FN2O6S — CID 31437953

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O6S/c1-23(31(28,29)16-10-8-15(22)9-11-16)14-19(25)30-13-5-4-12-24-20(26)17-6-2-3-7-18(17)21(24)27/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeySWCRCRADWRKGAB-UHFFFAOYSA-N
MW448.47 g/mol
LogP2.07
Rot. Bonds9

About 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate

4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (PubChem CID 31437953) has the molecular formula C21H21FN2O6S and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
PubChem CID31437953
Molecular FormulaC21H21FN2O6S
Molecular Weight448.47 g/mol
Exact Mass448.11
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O6S/c1-23(31(28,29)16-10-8-15(22)9-11-16)14-19(25)30-13-5-4-12-24-20(26)17-6-2-3-7-18(17)21(24)27/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeySWCRCRADWRKGAB-UHFFFAOYSA-N
XLogP2.07
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate (CID 31437953) is 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCCCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is SWCRCRADWRKGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6S/c1-23(31(28,29)16-10-8-15(22)9-11-16)14-19(25)30-13-5-4-12-24-20(26)17-6-2-3-7-18(17)21(24)27/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate?
4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 448.47 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 31437953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).