2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide

C13H19ClN4O2S — CID 169367341

IUPAC2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide
SMILESCN1CCN(S(=O)(=O)c2ccccc2/N=C(/N)CCl)CC1
InChIInChI=1S/C13H19ClN4O2S/c1-17-6-8-18(9-7-17)21(19,20)12-5-3-2-4-11(12)16-13(15)10-14/h2-5H,6-10H2,1H3,(H2,15,16)
InChIKeyPHCJXNBVPKGYDR-UHFFFAOYSA-N
MW330.84 g/mol
LogP0.85
Rot. Bonds4

About 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide

2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide (PubChem CID 169367341) has the molecular formula C13H19ClN4O2S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide
PubChem CID169367341
Molecular FormulaC13H19ClN4O2S
Molecular Weight330.84 g/mol
Exact Mass330.09
IUPAC Name2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide
SMILESCN1CCN(S(=O)(=O)c2ccccc2/N=C(/N)CCl)CC1
InChIInChI=1S/C13H19ClN4O2S/c1-17-6-8-18(9-7-17)21(19,20)12-5-3-2-4-11(12)16-13(15)10-14/h2-5H,6-10H2,1H3,(H2,15,16)
InChIKeyPHCJXNBVPKGYDR-UHFFFAOYSA-N
XLogP0.85
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111813439
1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
CID 175326438
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813422
N-methyl-2-(4-methylpiperazin-1-yl)sulfonylaniline
CID 62148456
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
3-(4-methylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 55043946
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
4-chloro-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 56919777
2-chloro-N'-[2-chloro-5-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]ethanimidamide
CID 169367214
1-(2,3-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350610
3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
2-chloro-N'-(3-chloro-2-methylphenyl)ethanimidamide
CID 169369825

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide (CID 169367341) is 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide is CN1CCN(S(=O)(=O)c2ccccc2/N=C(/N)CCl)CC1.
What is the InChIKey of 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide?
The InChIKey is PHCJXNBVPKGYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2S/c1-17-6-8-18(9-7-17)21(19,20)12-5-3-2-4-11(12)16-13(15)10-14/h2-5H,6-10H2,1H3,(H2,15,16).
What are the key properties of 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide?
2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide has a molecular weight of 330.84 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[2-(4-methylpiperazin-1-yl)sulfonylphenyl]ethanimidamide is sourced from PubChem (CID 169367341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).