2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C28H31N3O4S — CID 87181673

IUPAC2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCNCS(=O)(=O)c2ccc(C=O)cc2)C1
InChIInChI=1S/C28H31N3O4S/c29-27(33)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-15-17-31(19-25)18-16-30-21-36(34,35)26-13-11-22(20-32)12-14-26/h1-14,20,25,30H,15-19,21H2,(H2,29,33)
InChIKeyRPMATXJQRDEHQB-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.61
Rot. Bonds11

About 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 87181673) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID87181673
Molecular FormulaC28H31N3O4S
Molecular Weight505.64 g/mol
Exact Mass505.20
IUPAC Name2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCNCS(=O)(=O)c2ccc(C=O)cc2)C1
InChIInChI=1S/C28H31N3O4S/c29-27(33)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-15-17-31(19-25)18-16-30-21-36(34,35)26-13-11-22(20-32)12-14-26/h1-14,20,25,30H,15-19,21H2,(H2,29,33)
InChIKeyRPMATXJQRDEHQB-UHFFFAOYSA-N
XLogP2.61
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 87181673) is 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCNCS(=O)(=O)c2ccc(C=O)cc2)C1.
What is the InChIKey of 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is RPMATXJQRDEHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c29-27(33)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-15-17-31(19-25)18-16-30-21-36(34,35)26-13-11-22(20-32)12-14-26/h1-14,20,25,30H,15-19,21H2,(H2,29,33).
What are the key properties of 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 505.64 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4-formylphenyl)sulfonylmethylamino]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 87181673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).