N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide

C22H26FN5O2S — CID 23601060

IUPACN-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide
SMILESCC/N=C(\NC#N)N1CCC(CNS(=O)(=O)c2cccc(F)c2)(c2ccccc2)CC1
InChIInChI=1S/C22H26FN5O2S/c1-2-25-21(26-17-24)28-13-11-22(12-14-28,18-7-4-3-5-8-18)16-27-31(29,30)20-10-6-9-19(23)15-20/h3-10,15,27H,2,11-14,16H2,1H3,(H,25,26)
InChIKeySNIWXRSRIORHAP-UHFFFAOYSA-N
MW443.55 g/mol
LogP2.58
Rot. Bonds6

About N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide

N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide (PubChem CID 23601060) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide
PubChem CID23601060
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC NameN-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide
SMILESCC/N=C(\NC#N)N1CCC(CNS(=O)(=O)c2cccc(F)c2)(c2ccccc2)CC1
InChIInChI=1S/C22H26FN5O2S/c1-2-25-21(26-17-24)28-13-11-22(12-14-28,18-7-4-3-5-8-18)16-27-31(29,30)20-10-6-9-19(23)15-20/h3-10,15,27H,2,11-14,16H2,1H3,(H,25,26)
InChIKeySNIWXRSRIORHAP-UHFFFAOYSA-N
XLogP2.58
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide?
The IUPAC name of N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide (CID 23601060) is N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide is CC/N=C(\NC#N)N1CCC(CNS(=O)(=O)c2cccc(F)c2)(c2ccccc2)CC1.
What is the InChIKey of N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide?
The InChIKey is SNIWXRSRIORHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-2-25-21(26-17-24)28-13-11-22(12-14-28,18-7-4-3-5-8-18)16-27-31(29,30)20-10-6-9-19(23)15-20/h3-10,15,27H,2,11-14,16H2,1H3,(H,25,26).
What are the key properties of N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide?
N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide has a molecular weight of 443.55 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-N'-ethyl-4-[[(3-fluorophenyl)sulfonylamino]methyl]-4-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 23601060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).