(2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide

C17H21FN2O4S — CID 99713893

IUPAC(2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide
SMILESC[C@H](OC1CCCCCC1)C(=O)NS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C17H21FN2O4S/c1-12(24-13-7-4-2-3-5-8-13)17(21)20-25(22,23)16-10-6-9-15(18)14(16)11-19/h6,9-10,12-13H,2-5,7-8H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyYEKUJABHWAYUHC-LBPRGKRZSA-N
MW368.43 g/mol
LogP2.63
Rot. Bonds5

About (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide

(2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide (PubChem CID 99713893) has the molecular formula C17H21FN2O4S and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide.

Molecular Properties

Compound Name(2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide
PubChem CID99713893
Molecular FormulaC17H21FN2O4S
Molecular Weight368.43 g/mol
Exact Mass368.12
IUPAC Name(2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide
SMILESC[C@H](OC1CCCCCC1)C(=O)NS(=O)(=O)c1cccc(F)c1C#N
InChIInChI=1S/C17H21FN2O4S/c1-12(24-13-7-4-2-3-5-8-13)17(21)20-25(22,23)16-10-6-9-15(18)14(16)11-19/h6,9-10,12-13H,2-5,7-8H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyYEKUJABHWAYUHC-LBPRGKRZSA-N
XLogP2.63
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide?
The IUPAC name of (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide (CID 99713893) is (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide.
What is the SMILES notation for (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide?
The canonical SMILES for (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide is C[C@H](OC1CCCCCC1)C(=O)NS(=O)(=O)c1cccc(F)c1C#N.
What is the InChIKey of (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide?
The InChIKey is YEKUJABHWAYUHC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21FN2O4S/c1-12(24-13-7-4-2-3-5-8-13)17(21)20-25(22,23)16-10-6-9-15(18)14(16)11-19/h6,9-10,12-13H,2-5,7-8H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide?
(2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide has a molecular weight of 368.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyano-3-fluorophenyl)sulfonyl-2-cycloheptyloxypropanamide is sourced from PubChem (CID 99713893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).