1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide

C23H27N3O3S — CID 55775539

IUPAC1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C#Cc3ccccn3)c2)CC1
InChIInChI=1S/C23H27N3O3S/c1-2-3-17-30(28,29)26-15-12-20(13-16-26)23(27)25-22-9-6-7-19(18-22)10-11-21-8-4-5-14-24-21/h4-9,14,18,20H,2-3,12-13,15-17H2,1H3,(H,25,27)
InChIKeyAOVWDFJULBLGBU-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.26
Rot. Bonds6

About 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide

1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide (PubChem CID 55775539) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
PubChem CID55775539
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C#Cc3ccccn3)c2)CC1
InChIInChI=1S/C23H27N3O3S/c1-2-3-17-30(28,29)26-15-12-20(13-16-26)23(27)25-22-9-6-7-19(18-22)10-11-21-8-4-5-14-24-21/h4-9,14,18,20H,2-3,12-13,15-17H2,1H3,(H,25,27)
InChIKeyAOVWDFJULBLGBU-UHFFFAOYSA-N
XLogP3.26
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetylphenyl)-1-butylsulfonylpiperidine-4-carboxamide
CID 113007849
1-butylsulfonyl-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 113007487
1-(3,5-dimethoxybenzoyl)-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide
CID 55718668
N-[3-(2-pyridin-2-ylethynyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 46554358
1-butylsulfonyl-N-[4-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 55788014
1-butylsulfonyl-N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]piperidine-4-carboxamide
CID 55902536
1-butylsulfonyl-N-[[2-(dimethylamino)-3-pyridinyl]methyl]piperidine-4-carboxamide
CID 55837999
1-butylsulfonyl-N-(2-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 55764759
1-propylsulfonyl-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008386
N-(6-amino-1,3-benzodioxol-5-yl)-1-butylsulfonylpiperidine-4-carboxamide;hydrochloride
CID 119618314
1-butylsulfonyl-N-(1-phenylbenzimidazol-2-yl)piperidine-4-carboxamide
CID 55806336
1-butylsulfonyl-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 55892915

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide (CID 55775539) is 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)Nc2cccc(C#Cc3ccccn3)c2)CC1.
What is the InChIKey of 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
The InChIKey is AOVWDFJULBLGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-3-17-30(28,29)26-15-12-20(13-16-26)23(27)25-22-9-6-7-19(18-22)10-11-21-8-4-5-14-24-21/h4-9,14,18,20H,2-3,12-13,15-17H2,1H3,(H,25,27).
What are the key properties of 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide?
1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide has a molecular weight of 425.55 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-[3-(2-pyridin-2-ylethynyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 55775539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).