N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

C21H30IN5O3S — CID 111132918

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H29N5O3S.HI/c1-3-23-21(24-16-17-8-10-18(11-9-17)30(22,27)28)26-14-12-25(13-15-26)19-6-4-5-7-20(19)29-2;/h4-11H,3,12-16H2,1-2H3,(H,23,24)(H2,22,27,28);1H
InChIKeyAYBDVDFAQNSWCL-UHFFFAOYSA-N
MW559.47 g/mol
LogP2.25
Rot. Bonds6

About N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111132918) has the molecular formula C21H30IN5O3S and a molecular weight of 559.47 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111132918
Molecular FormulaC21H30IN5O3S
Molecular Weight559.47 g/mol
Exact Mass559.11
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccccc2OC)CC1.I
InChIInChI=1S/C21H29N5O3S.HI/c1-3-23-21(24-16-17-8-10-18(11-9-17)30(22,27)28)26-14-12-25(13-15-26)19-6-4-5-7-20(19)29-2;/h4-11H,3,12-16H2,1-2H3,(H,23,24)(H2,22,27,28);1H
InChIKeyAYBDVDFAQNSWCL-UHFFFAOYSA-N
XLogP2.25
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
4-acetyl-N-ethyl-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 110962972
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N-ethyl-4-(2-methoxyphenyl)-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 111132845
N-ethyl-N'-[(4-fluorophenyl)methyl]-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111185043
N-ethyl-4-(2-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111133857
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
N'-[(4-ethoxy-3-methoxyphenyl)methyl]-N-ethyl-4-(2-hydroxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111184413
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
N-ethyl-4-(2-methoxyphenyl)-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 75420816
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111132918) is N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)N1CCN(c2ccccc2OC)CC1.I.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is AYBDVDFAQNSWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S.HI/c1-3-23-21(24-16-17-8-10-18(11-9-17)30(22,27)28)26-14-12-25(13-15-26)19-6-4-5-7-20(19)29-2;/h4-11H,3,12-16H2,1-2H3,(H,23,24)(H2,22,27,28);1H.
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 559.47 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[(4-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111132918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).