N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide

C32H32FN3O3S — CID 20760093

IUPACN-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide
SMILESCCc1ccc(S(=O)(=O)NC2CCc3ccc(N(Cc4ccnc(F)c4)C(=O)CCc4ccccc4)cc32)cc1
InChIInChI=1S/C32H32FN3O3S/c1-2-23-8-14-28(15-9-23)40(38,39)35-30-16-12-26-11-13-27(21-29(26)30)36(22-25-18-19-34-31(33)20-25)32(37)17-10-24-6-4-3-5-7-24/h3-9,11,13-15,18-21,30,35H,2,10,12,16-17,22H2,1H3
InChIKeyWJIGJLJPMRPSOL-UHFFFAOYSA-N
MW557.69 g/mol
LogP5.91
Rot. Bonds10

About N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide

N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide (PubChem CID 20760093) has the molecular formula C32H32FN3O3S and a molecular weight of 557.69 g/mol. Its IUPAC name is N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide
PubChem CID20760093
Molecular FormulaC32H32FN3O3S
Molecular Weight557.69 g/mol
Exact Mass557.21
IUPAC NameN-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide
SMILESCCc1ccc(S(=O)(=O)NC2CCc3ccc(N(Cc4ccnc(F)c4)C(=O)CCc4ccccc4)cc32)cc1
InChIInChI=1S/C32H32FN3O3S/c1-2-23-8-14-28(15-9-23)40(38,39)35-30-16-12-26-11-13-27(21-29(26)30)36(22-25-18-19-34-31(33)20-25)32(37)17-10-24-6-4-3-5-7-24/h3-9,11,13-15,18-21,30,35H,2,10,12,16-17,22H2,1H3
InChIKeyWJIGJLJPMRPSOL-UHFFFAOYSA-N
XLogP5.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide?
The IUPAC name of N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide (CID 20760093) is N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide is CCc1ccc(S(=O)(=O)NC2CCc3ccc(N(Cc4ccnc(F)c4)C(=O)CCc4ccccc4)cc32)cc1.
What is the InChIKey of N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide?
The InChIKey is WJIGJLJPMRPSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O3S/c1-2-23-8-14-28(15-9-23)40(38,39)35-30-16-12-26-11-13-27(21-29(26)30)36(22-25-18-19-34-31(33)20-25)32(37)17-10-24-6-4-3-5-7-24/h3-9,11,13-15,18-21,30,35H,2,10,12,16-17,22H2,1H3.
What are the key properties of N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide?
N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide has a molecular weight of 557.69 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-ethylphenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-N-[(2-fluoro-4-pyridinyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 20760093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).