(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

C20H21N3O4S — CID 9414961

IUPAC(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21N3O4S/c1-15(27-18-9-7-16(14-21)8-10-18)20(24)22-17-5-4-6-19(13-17)28(25,26)23-11-2-3-12-23/h4-10,13,15H,2-3,11-12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyBJFYXZHKTYEZHX-HNNXBMFYSA-N
MW399.47 g/mol
LogP2.75
Rot. Bonds6

About (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 9414961) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID9414961
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H21N3O4S/c1-15(27-18-9-7-16(14-21)8-10-18)20(24)22-17-5-4-6-19(13-17)28(25,26)23-11-2-3-12-23/h4-10,13,15H,2-3,11-12H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyBJFYXZHKTYEZHX-HNNXBMFYSA-N
XLogP2.75
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277
(2R)-2-(4-cyanophenoxy)-N-(3-methylsulfonylphenyl)propanamide
CID 9072191
(2R)-2-(4-cyanophenoxy)-N-[3-(dimethylsulfamoyl)phenyl]propanamide
CID 7818704
2-(4-cyanophenoxy)-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)propanamide
CID 16552159
(2S)-N-[3-(tert-butylsulfamoyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 9108000
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 55313766
2-(4-cyanophenoxy)-N-[3-[methyl(phenyl)sulfamoyl]phenyl]propanamide
CID 16546882
2-(4-cyanophenoxy)-N-(3-iodophenyl)propanamide
CID 78675814
2-(4-cyanophenoxy)-N-(3-methoxyphenyl)propanamide
CID 51140373
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300
2-(4-cyanophenoxy)-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
CID 16545878
2-(4-cyanophenoxy)-N-[3-(hydroxymethyl)phenyl]propanamide
CID 110877125

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 9414961) is (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is BJFYXZHKTYEZHX-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-15(27-18-9-7-16(14-21)8-10-18)20(24)22-17-5-4-6-19(13-17)28(25,26)23-11-2-3-12-23/h4-10,13,15H,2-3,11-12H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 399.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyanophenoxy)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 9414961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).