N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide

C19H25N3O4S — CID 55991190

IUPACN-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)C2CCCCN2S(=O)(=O)CCC)c1
InChIInChI=1S/C19H25N3O4S/c1-3-12-27(25,26)22-11-6-5-10-17(22)19(24)20-14-18(23)21-16-9-7-8-15(4-2)13-16/h2,7-9,13,17H,3,5-6,10-12,14H2,1H3,(H,20,24)(H,21,23)
InChIKeyNSCJRQKECMBLLT-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.32
Rot. Bonds7

About N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide

N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide (PubChem CID 55991190) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide
PubChem CID55991190
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC NameN-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)C2CCCCN2S(=O)(=O)CCC)c1
InChIInChI=1S/C19H25N3O4S/c1-3-12-27(25,26)22-11-6-5-10-17(22)19(24)20-14-18(23)21-16-9-7-8-15(4-2)13-16/h2,7-9,13,17H,3,5-6,10-12,14H2,1H3,(H,20,24)(H,21,23)
InChIKeyNSCJRQKECMBLLT-UHFFFAOYSA-N
XLogP1.32
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopropylcarbamoyl)phenyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55819863
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-(3-ethynylphenyl)acetamide
CID 110990859
N-(3-methoxyphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240451
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 55893300
1-propylsulfonyl-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55978346
N-(3,4-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240454
1-propylsulfonyl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrrolidine-2-carboxamide
CID 55515725
(2S)-N-(2-methyl-1H-indol-5-yl)-1-propylsulfonylpiperidine-2-carboxamide
CID 94491130
(2R)-N-(2-methyl-1H-indol-5-yl)-1-propylsulfonylpiperidine-2-carboxamide
CID 94491129
N-[3-(cyclopropylsulfamoyl)phenyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 42929323

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide?
The IUPAC name of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide (CID 55991190) is N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)C2CCCCN2S(=O)(=O)CCC)c1.
What is the InChIKey of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide?
The InChIKey is NSCJRQKECMBLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-3-12-27(25,26)22-11-6-5-10-17(22)19(24)20-14-18(23)21-16-9-7-8-15(4-2)13-16/h2,7-9,13,17H,3,5-6,10-12,14H2,1H3,(H,20,24)(H,21,23).
What are the key properties of N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide?
N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide has a molecular weight of 391.49 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethynylanilino)-2-oxoethyl]-1-propylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 55991190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).