3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride

C17H19ClN2O6S — CID 11223741

IUPAC3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride
SMILESCC(C)N(CCC(=O)Cl)C(=O)c1ccc(S(=O)(=O)N2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H19ClN2O6S/c1-11(2)19(10-9-14(18)21)17(24)12-3-5-13(6-4-12)27(25,26)20-15(22)7-8-16(20)23/h3-6,11H,7-10H2,1-2H3
InChIKeyJCQIFEPVAFGTAC-UHFFFAOYSA-N
MW414.87 g/mol
LogP1.53
Rot. Bonds7

About 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride

3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride (PubChem CID 11223741) has the molecular formula C17H19ClN2O6S and a molecular weight of 414.87 g/mol. Its IUPAC name is 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride.

Molecular Properties

Compound Name3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride
PubChem CID11223741
Molecular FormulaC17H19ClN2O6S
Molecular Weight414.87 g/mol
Exact Mass414.07
IUPAC Name3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride
SMILESCC(C)N(CCC(=O)Cl)C(=O)c1ccc(S(=O)(=O)N2C(=O)CCC2=O)cc1
InChIInChI=1S/C17H19ClN2O6S/c1-11(2)19(10-9-14(18)21)17(24)12-3-5-13(6-4-12)27(25,26)20-15(22)7-8-16(20)23/h3-6,11H,7-10H2,1-2H3
InChIKeyJCQIFEPVAFGTAC-UHFFFAOYSA-N
XLogP1.53
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride?
The IUPAC name of 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride (CID 11223741) is 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride.
What is the SMILES notation for 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride?
The canonical SMILES for 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride is CC(C)N(CCC(=O)Cl)C(=O)c1ccc(S(=O)(=O)N2C(=O)CCC2=O)cc1.
What is the InChIKey of 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride?
The InChIKey is JCQIFEPVAFGTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O6S/c1-11(2)19(10-9-14(18)21)17(24)12-3-5-13(6-4-12)27(25,26)20-15(22)7-8-16(20)23/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride?
3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride has a molecular weight of 414.87 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dioxopyrrolidin-1-yl)sulfonylbenzoyl]-propan-2-ylamino]propanoyl chloride is sourced from PubChem (CID 11223741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).