N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride

C24H35ClN6O6S — CID 54581503

IUPACN-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
SMILESCNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl
InChIInChI=1S/C24H34N6O6S.ClH/c1-27-37(32,33)20-13-16(23(31)28-24(25)26)5-6-17(20)14-29-9-11-30(12-10-29)15-18-7-8-19(34-2)22(36-4)21(18)35-3;/h5-8,13,27H,9-12,14-15H2,1-4H3,(H4,25,26,28,31);1H
InChIKeyPTTKAVPJQOFKRD-UHFFFAOYSA-N
MW571.10 g/mol
LogP0.77
Rot. Bonds10

About N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride

N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride (PubChem CID 54581503) has the molecular formula C24H35ClN6O6S and a molecular weight of 571.10 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
PubChem CID54581503
Molecular FormulaC24H35ClN6O6S
Molecular Weight571.10 g/mol
Exact Mass570.20
IUPAC NameN-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
SMILESCNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl
InChIInChI=1S/C24H34N6O6S.ClH/c1-27-37(32,33)20-13-16(23(31)28-24(25)26)5-6-17(20)14-29-9-11-30(12-10-29)15-18-7-8-19(34-2)22(36-4)21(18)35-3;/h5-8,13,27H,9-12,14-15H2,1-4H3,(H4,25,26,28,31);1H
InChIKeyPTTKAVPJQOFKRD-UHFFFAOYSA-N
XLogP0.77
TPSA161.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride (CID 54581503) is N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride is CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1CN1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl.
What is the InChIKey of N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The InChIKey is PTTKAVPJQOFKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O6S.ClH/c1-27-37(32,33)20-13-16(23(31)28-24(25)26)5-6-17(20)14-29-9-11-30(12-10-29)15-18-7-8-19(34-2)22(36-4)21(18)35-3;/h5-8,13,27H,9-12,14-15H2,1-4H3,(H4,25,26,28,31);1H.
What are the key properties of N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride has a molecular weight of 571.10 g/mol, XLogP of 0.77, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(methylsulfamoyl)-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 54581503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).