N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide

C24H31N5O4S — CID 23601053

IUPACN-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide
SMILESCC/N=C(\NC#N)N1CCC(CNS(=O)(=O)c2cc(OC)ccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C24H31N5O4S/c1-4-26-23(27-18-25)29-14-12-24(13-15-29,19-8-6-5-7-9-19)17-28-34(30,31)22-16-20(32-2)10-11-21(22)33-3/h5-11,16,28H,4,12-15,17H2,1-3H3,(H,26,27)
InChIKeyQWRQHQVNRUMNOE-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.46
Rot. Bonds8

About N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide

N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide (PubChem CID 23601053) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide
PubChem CID23601053
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide
SMILESCC/N=C(\NC#N)N1CCC(CNS(=O)(=O)c2cc(OC)ccc2OC)(c2ccccc2)CC1
InChIInChI=1S/C24H31N5O4S/c1-4-26-23(27-18-25)29-14-12-24(13-15-29,19-8-6-5-7-9-19)17-28-34(30,31)22-16-20(32-2)10-11-21(22)33-3/h5-11,16,28H,4,12-15,17H2,1-3H3,(H,26,27)
InChIKeyQWRQHQVNRUMNOE-UHFFFAOYSA-N
XLogP2.46
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide with MolForge

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Related Compounds

N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-phenylpiperidin-4-yl]methyl]-3,5-difluorobenzamide
CID 23600893
2,5-dimethoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27450418
N-[[1-[N-cyano-N'-(2-hydroxyethyl)carbamimidoyl]-4-phenylpiperidin-4-yl]methyl]-2-methoxybenzamide
CID 23600873
2-methoxy-N-[(1-phenylcyclopentyl)methyl]benzenesulfonamide
CID 55477227
(2E,4Z)-N-[[1-(N-cyano-N'-ethylcarbamimidoyl)-4-(3-fluorophenyl)piperidin-4-yl]methyl]-2-(1-methoxyethenyl)hexa-2,4-dienamide
CID 142821663
N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 71782189
3,4-dimethoxy-N-[(1-phenylcyclopropyl)methyl]benzenesulfonamide
CID 42269288
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-2,5-dimethoxybenzenesulfonamide
CID 112991875
2-methoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-4,5-dimethylbenzenesulfonamide
CID 27450504
2,5-dimethoxy-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267350
2,5-dimethoxy-N-(2-phenoxyethyl)benzenesulfonamide
CID 26943488
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,4-dimethoxybenzenesulfonamide
CID 110416815

Frequently Asked Questions

What is the IUPAC name of N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide?
The IUPAC name of N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide (CID 23601053) is N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide.
What is the SMILES notation for N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide?
The canonical SMILES for N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide is CC/N=C(\NC#N)N1CCC(CNS(=O)(=O)c2cc(OC)ccc2OC)(c2ccccc2)CC1.
What is the InChIKey of N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide?
The InChIKey is QWRQHQVNRUMNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-4-26-23(27-18-25)29-14-12-24(13-15-29,19-8-6-5-7-9-19)17-28-34(30,31)22-16-20(32-2)10-11-21(22)33-3/h5-11,16,28H,4,12-15,17H2,1-3H3,(H,26,27).
What are the key properties of N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide?
N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide has a molecular weight of 485.61 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyano-4-[[(2,5-dimethoxyphenyl)sulfonylamino]methyl]-N'-ethyl-4-phenylpiperidine-1-carboximidamide is sourced from PubChem (CID 23601053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).