N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide

C28H27FN4O2S — CID 142072524

IUPACN-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N(Cc1ncc[nH]1)c1ccc2c(c1)C(NS(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H27FN4O2S/c29-22-9-12-24(13-10-22)36(35)32-26-14-8-21-7-11-23(18-25(21)26)33(19-27-30-16-17-31-27)28(34)15-6-20-4-2-1-3-5-20/h1-5,7,9-13,16-18,26,32H,6,8,14-15,19H2,(H,30,31)
InChIKeySQPHVVTYCFEJHS-UHFFFAOYSA-N
MW502.62 g/mol
LogP5.01
Rot. Bonds9

About N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide

N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide (PubChem CID 142072524) has the molecular formula C28H27FN4O2S and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
PubChem CID142072524
Molecular FormulaC28H27FN4O2S
Molecular Weight502.62 g/mol
Exact Mass502.18
IUPAC NameN-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)N(Cc1ncc[nH]1)c1ccc2c(c1)C(NS(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C28H27FN4O2S/c29-22-9-12-24(13-10-22)36(35)32-26-14-8-21-7-11-23(18-25(21)26)33(19-27-30-16-17-31-27)28(34)15-6-20-4-2-1-3-5-20/h1-5,7,9-13,16-18,26,32H,6,8,14-15,19H2,(H,30,31)
InChIKeySQPHVVTYCFEJHS-UHFFFAOYSA-N
XLogP5.01
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide?
The IUPAC name of N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide (CID 142072524) is N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide.
What is the SMILES notation for N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide?
The canonical SMILES for N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide is O=C(CCc1ccccc1)N(Cc1ncc[nH]1)c1ccc2c(c1)C(NS(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide?
The InChIKey is SQPHVVTYCFEJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O2S/c29-22-9-12-24(13-10-22)36(35)32-26-14-8-21-7-11-23(18-25(21)26)33(19-27-30-16-17-31-27)28(34)15-6-20-4-2-1-3-5-20/h1-5,7,9-13,16-18,26,32H,6,8,14-15,19H2,(H,30,31).
What are the key properties of N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide?
N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide has a molecular weight of 502.62 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-fluorophenyl)sulfinylamino]-2,3-dihydro-1H-inden-5-yl]-N-(1H-imidazol-2-ylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 142072524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).