N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide

C21H20N4O3S — CID 87927388

IUPACN-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ncccc2c1
InChIInChI=1S/C21H20N4O3S/c1-2-25(15-22)21(26)20(13-16-7-4-3-5-8-16)24-29(27,28)18-10-11-19-17(14-18)9-6-12-23-19/h3-12,14,20,24H,2,13H2,1H3
InChIKeyLLTXKRKQGLWDPQ-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.45
Rot. Bonds7

About N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide

N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide (PubChem CID 87927388) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide
PubChem CID87927388
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide
SMILESCCN(C#N)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ncccc2c1
InChIInChI=1S/C21H20N4O3S/c1-2-25(15-22)21(26)20(13-16-7-4-3-5-8-16)24-29(27,28)18-10-11-19-17(14-18)9-6-12-23-19/h3-12,14,20,24H,2,13H2,1H3
InChIKeyLLTXKRKQGLWDPQ-UHFFFAOYSA-N
XLogP2.45
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-cyano-N-ethyl-2-[(4-methoxyphenyl)sulfonylamino]-3-naphthalen-2-ylpropanamide
CID 87927472
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-ethyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 54212480
(2R)-3-(4-cyanophenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54073929
3-(1-benzothiophen-3-yl)-2-(quinolin-6-ylsulfonylamino)propanoic acid
CID 23018513
N-ethyl-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenyl-N-quinolin-6-ylpropanamide
CID 122510074
N-ethyl-N-(4-methoxyphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950537
3-(4-cyanophenyl)-N-cyclopentyl-N-methyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 19608647
cyanomethyl N-[1-[cyano(ethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 87926752
N-methyl-N-(3-methylphenyl)-3-phenyl-2-(quinolin-8-ylsulfonylamino)propanamide
CID 20950529
(2R)-N-benzyl-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 30143975
(2S)-N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94862990
N,N-dibenzyl-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43889202

Frequently Asked Questions

What is the IUPAC name of N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide?
The IUPAC name of N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide (CID 87927388) is N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide.
What is the SMILES notation for N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide?
The canonical SMILES for N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide is CCN(C#N)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ncccc2c1.
What is the InChIKey of N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide?
The InChIKey is LLTXKRKQGLWDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c1-2-25(15-22)21(26)20(13-16-7-4-3-5-8-16)24-29(27,28)18-10-11-19-17(14-18)9-6-12-23-19/h3-12,14,20,24H,2,13H2,1H3.
What are the key properties of N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide?
N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide has a molecular weight of 408.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N-ethyl-3-phenyl-2-(quinolin-6-ylsulfonylamino)propanamide is sourced from PubChem (CID 87927388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).