1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide

C16H16ClFN4O3S — CID 60612819

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide
SMILESN#CCN(CC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H16ClFN4O3S/c17-14-11-13(1-2-15(14)18)26(24,25)22-7-3-12(4-8-22)16(23)21(9-5-19)10-6-20/h1-2,11-12H,3-4,7-10H2
InChIKeyIGJODXDIPPOHAH-UHFFFAOYSA-N
MW398.85 g/mol
LogP1.76
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide

1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide (PubChem CID 60612819) has the molecular formula C16H16ClFN4O3S and a molecular weight of 398.85 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide
PubChem CID60612819
Molecular FormulaC16H16ClFN4O3S
Molecular Weight398.85 g/mol
Exact Mass398.06
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide
SMILESN#CCN(CC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C16H16ClFN4O3S/c17-14-11-13(1-2-15(14)18)26(24,25)22-7-3-12(4-8-22)16(23)21(9-5-19)10-6-20/h1-2,11-12H,3-4,7-10H2
InChIKeyIGJODXDIPPOHAH-UHFFFAOYSA-N
XLogP1.76
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
CID 112770532
1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-diethylpiperidine-3-carboxamide
CID 3846784
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62372226
N,N-bis(2-cyanoethyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 55370290
1-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
CID 46555058
[1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030275
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2-pyrrolidin-1-ylphenyl)piperidine-4-carboxamide
CID 39752606
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 33005231

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide (CID 60612819) is 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide is N#CCN(CC#N)C(=O)C1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide?
The InChIKey is IGJODXDIPPOHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3S/c17-14-11-13(1-2-15(14)18)26(24,25)22-7-3-12(4-8-22)16(23)21(9-5-19)10-6-20/h1-2,11-12H,3-4,7-10H2.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide?
1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-N,N-bis(cyanomethyl)piperidine-4-carboxamide is sourced from PubChem (CID 60612819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).