N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

C19H25N7O4S — CID 111219453

IUPACN'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H25N7O4S/c1-20-19(25-13-11-24(12-14-25)18-7-2-3-8-21-18)22-9-10-23-31(29,30)17-6-4-5-16(15-17)26(27)28/h2-8,15,23H,9-14H2,1H3,(H,20,22)
InChIKeyWDWUOQIFBJOCJO-UHFFFAOYSA-N
MW447.52 g/mol
LogP0.67
Rot. Bonds7

About N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide

N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (PubChem CID 111219453) has the molecular formula C19H25N7O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
PubChem CID111219453
Molecular FormulaC19H25N7O4S
Molecular Weight447.52 g/mol
Exact Mass447.17
IUPAC NameN'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
SMILESC/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H25N7O4S/c1-20-19(25-13-11-24(12-14-25)18-7-2-3-8-21-18)22-9-10-23-31(29,30)17-6-4-5-16(15-17)26(27)28/h2-8,15,23H,9-14H2,1H3,(H,20,22)
InChIKeyWDWUOQIFBJOCJO-UHFFFAOYSA-N
XLogP0.67
TPSA133.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N',2,2,3,3-pentamethyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]azetidine-1-carboximidamide
CID 109452697
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205457
N'-methyl-N-[(2-nitrophenyl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111220677
N'-methyl-N-(2-methylsulfanylethyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221596
3-methyl-N-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzamide
CID 111220169
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111005093
N'-methyl-4-pyridin-2-yl-N-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide
CID 111219091
3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 172813710
2-methyl-1-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(3-phenoxypropyl)guanidine
CID 111417705
N'-methyl-N-[2-(3-methylphenyl)ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 111219325
N,N'-dimethyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111219018
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide (CID 111219453) is N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is C/N=C(/NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CCN(c2ccccn2)CC1.
What is the InChIKey of N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
The InChIKey is WDWUOQIFBJOCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O4S/c1-20-19(25-13-11-24(12-14-25)18-7-2-3-8-21-18)22-9-10-23-31(29,30)17-6-4-5-16(15-17)26(27)28/h2-8,15,23H,9-14H2,1H3,(H,20,22).
What are the key properties of N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide?
N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide has a molecular weight of 447.52 g/mol, XLogP of 0.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-4-pyridin-2-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 111219453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).