N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C17H29N5O3S — CID 111133421

IUPACN-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C17H29N5O3S/c1-18-17(19-9-6-10-20-26(3,23)24)22-13-11-21(12-14-22)15-7-4-5-8-16(15)25-2/h4-5,7-8,20H,6,9-14H2,1-3H3,(H,18,19)
InChIKeyHZBIVIHHUPEJOL-UHFFFAOYSA-N
MW383.52 g/mol
LogP0.33
Rot. Bonds7

About N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111133421) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111133421
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC NameN-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCNS(C)(=O)=O)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C17H29N5O3S/c1-18-17(19-9-6-10-20-26(3,23)24)22-13-11-21(12-14-22)15-7-4-5-8-16(15)25-2/h4-5,7-8,20H,6,9-14H2,1-3H3,(H,18,19)
InChIKeyHZBIVIHHUPEJOL-UHFFFAOYSA-N
XLogP0.33
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133420
4-(2,3-dimethylphenyl)-N-[3-(methanesulfonamido)propyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111238596
N-[3-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
methyl 3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanoate
CID 111133525
N-(4-ethoxybutyl)-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133555
4-(2-methoxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111133651
4-(2-methoxyphenyl)-N'-methyl-N-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111983705
4-(2-methoxyphenyl)-N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperazine-1-carboximidamide;hydroiodide
CID 111132814
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
4-(2-methoxyphenyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111133202
4-(2-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133316
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333

Frequently Asked Questions

What is the IUPAC name of N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111133421) is N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCCNS(C)(=O)=O)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is HZBIVIHHUPEJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-18-17(19-9-6-10-20-26(3,23)24)22-13-11-21(12-14-22)15-7-4-5-8-16(15)25-2/h4-5,7-8,20H,6,9-14H2,1-3H3,(H,18,19).
What are the key properties of N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 383.52 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methanesulfonamido)propyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111133421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).