N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide

C21H28N4O2S — CID 45273807

IUPACN'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide
SMILESCc1cccc(S(=O)(=O)NCC/N=C(\N)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C21H28N4O2S/c1-17-6-5-9-20(16-17)28(26,27)24-13-12-23-21(22)25-14-10-19(11-15-25)18-7-3-2-4-8-18/h2-9,16,19,24H,10-15H2,1H3,(H2,22,23)
InChIKeyGICQKQBMZRXJLR-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.47
Rot. Bonds6

About N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide

N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide (PubChem CID 45273807) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide
PubChem CID45273807
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide
SMILESCc1cccc(S(=O)(=O)NCC/N=C(\N)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C21H28N4O2S/c1-17-6-5-9-20(16-17)28(26,27)24-13-12-23-21(22)25-14-10-19(11-15-25)18-7-3-2-4-8-18/h2-9,16,19,24H,10-15H2,1H3,(H2,22,23)
InChIKeyGICQKQBMZRXJLR-UHFFFAOYSA-N
XLogP2.47
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide?
The IUPAC name of N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide (CID 45273807) is N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide is Cc1cccc(S(=O)(=O)NCC/N=C(\N)N2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide?
The InChIKey is GICQKQBMZRXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-17-6-5-9-20(16-17)28(26,27)24-13-12-23-21(22)25-14-10-19(11-15-25)18-7-3-2-4-8-18/h2-9,16,19,24H,10-15H2,1H3,(H2,22,23).
What are the key properties of N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide?
N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide has a molecular weight of 400.55 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(3-methylphenyl)sulfonylamino]ethyl]-4-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 45273807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).