N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

C21H22FN3O4S — CID 56516677

IUPACN-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C#N)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-29-16-6-8-17(9-7-16)30(27,28)25-12-10-15(11-13-25)21(26)24-20(14-23)18-4-2-3-5-19(18)22/h2-9,15,20H,10-13H2,1H3,(H,24,26)
InChIKeyFOQPTGYSXIGORH-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.62
Rot. Bonds6

About N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide

N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 56516677) has the molecular formula C21H22FN3O4S and a molecular weight of 431.49 g/mol. Its IUPAC name is N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID56516677
Molecular FormulaC21H22FN3O4S
Molecular Weight431.49 g/mol
Exact Mass431.13
IUPAC NameN-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C#N)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H22FN3O4S/c1-29-16-6-8-17(9-7-16)30(27,28)25-12-10-15(11-13-25)21(26)24-20(14-23)18-4-2-3-5-19(18)22/h2-9,15,20H,10-13H2,1H3,(H,24,26)
InChIKeyFOQPTGYSXIGORH-UHFFFAOYSA-N
XLogP2.62
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[cyano-(2-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 56572333
N-[cyano-(2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 56572302
N-[cyano-(2-fluorophenyl)methyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-4-carboxamide
CID 56572242
N-[cyano-(2-fluorophenyl)methyl]cyclopropanecarboxamide
CID 82114013
2-(2-fluorophenyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 110349570
1-(benzenesulfonyl)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 25411571
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40966975
1-(4-methoxyphenyl)sulfonyl-N-[(2R)-1-methoxypropan-2-yl]piperidine-4-carboxamide
CID 7248361
N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100654629
N-[1-(4-methoxyphenoxy)propan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 133167682
1-(benzenesulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167037
N-(2-chlorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 1075573

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 56516677) is N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C#N)c3ccccc3F)CC2)cc1.
What is the InChIKey of N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is FOQPTGYSXIGORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S/c1-29-16-6-8-17(9-7-16)30(27,28)25-12-10-15(11-13-25)21(26)24-20(14-23)18-4-2-3-5-19(18)22/h2-9,15,20H,10-13H2,1H3,(H,24,26).
What are the key properties of N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 431.49 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2-fluorophenyl)methyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 56516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).