N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

C15H26IN5O3S — CID 111383745

IUPACN-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C15H25N5O3S.HI/c1-15(2,3)20-13(21)10-19-14(17-4)18-9-11-6-5-7-12(8-11)24(16,22)23;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,16,22,23)(H2,17,18,19);1H
InChIKeyGURPNCQKJARWKL-UHFFFAOYSA-N
MW483.38 g/mol
LogP0.53
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide

N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111383745) has the molecular formula C15H26IN5O3S and a molecular weight of 483.38 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111383745
Molecular FormulaC15H26IN5O3S
Molecular Weight483.38 g/mol
Exact Mass483.08
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(S(N)(=O)=O)c1.I
InChIInChI=1S/C15H25N5O3S.HI/c1-15(2,3)20-13(21)10-19-14(17-4)18-9-11-6-5-7-12(8-11)24(16,22)23;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,16,22,23)(H2,17,18,19);1H
InChIKeyGURPNCQKJARWKL-UHFFFAOYSA-N
XLogP0.53
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[[N-[(3-cyanophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383170
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111948004
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
N,N-dimethyl-4-[[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111872802
N-tert-butyl-2-[[N'-methyl-N-[[3-(phenoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111383537
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885
N-tert-butyl-2-[[N-[[3-(2-methoxyethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111382733
N-tert-butyl-2-[[N-[(3-fluoro-4-hydroxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111797343
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
N-tert-butyl-2-[[N-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111776168
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111937823
2-methyl-1-(3-phenylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111199024

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111383745) is N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NCc1cccc(S(N)(=O)=O)c1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is GURPNCQKJARWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3S.HI/c1-15(2,3)20-13(21)10-19-14(17-4)18-9-11-6-5-7-12(8-11)24(16,22)23;/h5-8H,9-10H2,1-4H3,(H,20,21)(H2,16,22,23)(H2,17,18,19);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 483.38 g/mol, XLogP of 0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[(3-sulfamoylphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111383745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).