(2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C22H27FN2O4S — CID 55953025

IUPAC(2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1ccc2c(c1)CCC2
InChIInChI=1S/C22H27FN2O4S/c1-15(2)21(25-30(27,28)20-9-4-3-8-19(20)23)22(26)24-12-13-29-18-11-10-16-6-5-7-17(16)14-18/h3-4,8-11,14-15,21,25H,5-7,12-13H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyFFBNUYAFPHTFRX-NRFANRHFSA-N
MW434.53 g/mol
LogP2.81
Rot. Bonds9

About (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 55953025) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID55953025
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name(2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1ccc2c(c1)CCC2
InChIInChI=1S/C22H27FN2O4S/c1-15(2)21(25-30(27,28)20-9-4-3-8-19(20)23)22(26)24-12-13-29-18-11-10-16-6-5-7-17(16)14-18/h3-4,8-11,14-15,21,25H,5-7,12-13H2,1-2H3,(H,24,26)/t21-/m0/s1
InChIKeyFFBNUYAFPHTFRX-NRFANRHFSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 55953025) is (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCOc1ccc2c(c1)CCC2.
What is the InChIKey of (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is FFBNUYAFPHTFRX-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-15(2)21(25-30(27,28)20-9-4-3-8-19(20)23)22(26)24-12-13-29-18-11-10-16-6-5-7-17(16)14-18/h3-4,8-11,14-15,21,25H,5-7,12-13H2,1-2H3,(H,24,26)/t21-/m0/s1.
What are the key properties of (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 434.53 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 55953025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).