N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C21H24ClFN4O3S — CID 112844093

IUPACN-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)n1cc(C#N)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H24ClFN4O3S/c1-21(2,3)27-13-14(12-24)10-19(27)25-20(28)15-6-8-26(9-7-15)31(29,30)16-4-5-18(23)17(22)11-16/h4-5,10-11,13,15H,6-9H2,1-3H3,(H,25,28)
InChIKeyZOEWOKWGQSNKFV-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.95
Rot. Bonds4

About N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 112844093) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID112844093
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC NameN-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)n1cc(C#N)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C21H24ClFN4O3S/c1-21(2,3)27-13-14(12-24)10-19(27)25-20(28)15-6-8-26(9-7-15)31(29,30)16-4-5-18(23)17(22)11-16/h4-5,10-11,13,15H,6-9H2,1-3H3,(H,25,28)
InChIKeyZOEWOKWGQSNKFV-UHFFFAOYSA-N
XLogP3.95
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6459554
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1-((4-chlorophenyl)sulfonyl)-N-(pyridin-2-yl)piperidine-4-carboxamide
CID 16421211
N-[(2-chloro-4-fluorophenyl)methyl]-1-[3-(piperidine-1-sulfonyl)pyridin-2-yl]piperidine-4-carboxamide
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N-[(3-chloro-4-fluorophenyl)methyl]-1-[3-(piperidine-1-sulfonyl)pyridin-2-yl]piperidine-4-carboxamide
CID 49661774
3-chloro-N-((1-(3-cyanopyridin-2-yl)piperidin-4-yl)methyl)-4-fluorobenzenesulfonamide
CID 72716901
2-(4-chloro-2-fluorophenyl)sulfonyl-N-(4-ethyl-2-pyridinyl)-2-methylpropanamide
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3-chloro-N-[5-cyano-6-[4-(cyclohexanecarbonyl)piperazin-1-yl]-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 117772106
N-[4-[(1Z,3Z)-3-chloro-4-[(2,4-difluorophenyl)sulfonylamino]-1-(methylideneamino)penta-1,3-dien-2-yl]-2-pyridinyl]acetamide
CID 132061478
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-sulfamoylphenyl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 112844093) is N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CC(C)(C)n1cc(C#N)cc1NC(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is ZOEWOKWGQSNKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-21(2,3)27-13-14(12-24)10-19(27)25-20(28)15-6-8-26(9-7-15)31(29,30)16-4-5-18(23)17(22)11-16/h4-5,10-11,13,15H,6-9H2,1-3H3,(H,25,28).
What are the key properties of N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-4-cyanopyrrol-2-yl)-1-(3-chloro-4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 112844093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).