2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride

C19H26Cl2N4O3S — CID 119947260

IUPAC2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNC(=O)c2ccccc2N)CC1.Cl.Cl
InChIInChI=1S/C19H24N4O3S.2ClH/c1-22-10-12-23(13-11-22)27(25,26)18-9-5-2-6-15(18)14-21-19(24)16-7-3-4-8-17(16)20;;/h2-9H,10-14,20H2,1H3,(H,21,24);2*1H
InChIKeyJBBYQTSVIHAPJG-UHFFFAOYSA-N
MW461.42 g/mol
LogP1.98
Rot. Bonds5

About 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride

2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride (PubChem CID 119947260) has the molecular formula C19H26Cl2N4O3S and a molecular weight of 461.42 g/mol. Its IUPAC name is 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
PubChem CID119947260
Molecular FormulaC19H26Cl2N4O3S
Molecular Weight461.42 g/mol
Exact Mass460.11
IUPAC Name2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNC(=O)c2ccccc2N)CC1.Cl.Cl
InChIInChI=1S/C19H24N4O3S.2ClH/c1-22-10-12-23(13-11-22)27(25,26)18-9-5-2-6-15(18)14-21-19(24)16-7-3-4-8-17(16)20;;/h2-9H,10-14,20H2,1H3,(H,21,24);2*1H
InChIKeyJBBYQTSVIHAPJG-UHFFFAOYSA-N
XLogP1.98
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119888604
(2S,5R)-5-(aminomethyl)-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]oxolane-2-carboxamide;dihydrochloride
CID 120800723
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide;hydrochloride
CID 119944773
2-amino-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 61249597
2-amino-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzamide
CID 119944774
2-amino-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]benzamide
CID 119946832
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]morpholine-2-carboxamide
CID 119888627
2-amino-3-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pentanamide;hydrochloride
CID 119700333
1-methyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrazole-4-carboxamide
CID 51321501

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride?
The IUPAC name of 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride (CID 119947260) is 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride?
The canonical SMILES for 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride is CN1CCN(S(=O)(=O)c2ccccc2CNC(=O)c2ccccc2N)CC1.Cl.Cl.
What is the InChIKey of 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride?
The InChIKey is JBBYQTSVIHAPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.2ClH/c1-22-10-12-23(13-11-22)27(25,26)18-9-5-2-6-15(18)14-21-19(24)16-7-3-4-8-17(16)20;;/h2-9H,10-14,20H2,1H3,(H,21,24);2*1H.
What are the key properties of 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride?
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride has a molecular weight of 461.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride is sourced from PubChem (CID 119947260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).