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

C23H33ClN6O6S — CID 54581498

IUPACN-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
SMILESCOc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=O)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C23H32N6O6S.ClH/c1-33-18-7-6-17(20(34-2)21(18)35-3)14-29-10-8-28(9-11-29)13-16-5-4-15(22(30)27-23(24)25)12-19(16)36(26,31)32;/h4-7,12H,8-11,13-14H2,1-3H3,(H2,26,31,32)(H4,24,25,27,30);1H
InChIKeyLTSTWEOLUSYYSC-UHFFFAOYSA-N
MW557.07 g/mol
LogP0.51
Rot. Bonds9

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

N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride (PubChem CID 54581498) has the molecular formula C23H33ClN6O6S and a molecular weight of 557.07 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
PubChem CID54581498
Molecular FormulaC23H33ClN6O6S
Molecular Weight557.07 g/mol
Exact Mass556.19
IUPAC NameN-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride
SMILESCOc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=O)CC2)c(OC)c1OC.Cl
InChIInChI=1S/C23H32N6O6S.ClH/c1-33-18-7-6-17(20(34-2)21(18)35-3)14-29-10-8-28(9-11-29)13-16-5-4-15(22(30)27-23(24)25)12-19(16)36(26,31)32;/h4-7,12H,8-11,13-14H2,1-3H3,(H2,26,31,32)(H4,24,25,27,30);1H
InChIKeyLTSTWEOLUSYYSC-UHFFFAOYSA-N
XLogP0.51
TPSA175.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 50.51
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-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride (CID 54581498) is N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride is COc1ccc(CN2CCN(Cc3ccc(C(=O)N=C(N)N)cc3S(N)(=O)=O)CC2)c(OC)c1OC.Cl.
What is the InChIKey of N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
The InChIKey is LTSTWEOLUSYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O6S.ClH/c1-33-18-7-6-17(20(34-2)21(18)35-3)14-29-10-8-28(9-11-29)13-16-5-4-15(22(30)27-23(24)25)12-19(16)36(26,31)32;/h4-7,12H,8-11,13-14H2,1-3H3,(H2,26,31,32)(H4,24,25,27,30);1H.
What are the key properties of N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride?
N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride has a molecular weight of 557.07 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-sulfamoyl-4-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide;hydrochloride is sourced from PubChem (CID 54581498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).