N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C13H16N2O3S — CID 43405474

IUPACN-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
InChIKeyYWRDIVXHYHFOLT-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.60
Rot. Bonds4

About N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 43405474) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID43405474
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
InChIKeyYWRDIVXHYHFOLT-UHFFFAOYSA-N
XLogP1.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 43405474) is N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is YWRDIVXHYHFOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16).
What are the key properties of N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 280.35 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 43405474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).