3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide

C20H29N3O5S — CID 56558538

IUPAC3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCCCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)15-5-7-16(8-6-15)29(27,28)22-13-11-17(24)21-12-4-14-23-18(25)9-10-19(23)26/h5-8,22H,4,9-14H2,1-3H3,(H,21,24)
InChIKeyBNZOIIGRYHBFSY-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.31
Rot. Bonds9

About 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide

3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide (PubChem CID 56558538) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
PubChem CID56558538
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Name3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCCCN2C(=O)CCC2=O)cc1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)15-5-7-16(8-6-15)29(27,28)22-13-11-17(24)21-12-4-14-23-18(25)9-10-19(23)26/h5-8,22H,4,9-14H2,1-3H3,(H,21,24)
InChIKeyBNZOIIGRYHBFSY-UHFFFAOYSA-N
XLogP1.31
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.31
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 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
The IUPAC name of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide (CID 56558538) is 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide is CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)NCCCN2C(=O)CCC2=O)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
The InChIKey is BNZOIIGRYHBFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-20(2,3)15-5-7-16(8-6-15)29(27,28)22-13-11-17(24)21-12-4-14-23-18(25)9-10-19(23)26/h5-8,22H,4,9-14H2,1-3H3,(H,21,24).
What are the key properties of 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide?
3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide has a molecular weight of 423.54 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(2,5-dioxopyrrolidin-1-yl)propyl]propanamide is sourced from PubChem (CID 56558538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).