methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride

C15H25Cl2N3O5S — CID 120707473

IUPACmethyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCN2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C15H23N3O5S.2ClH/c1-22-13-11-12(15(19)23-2)3-4-14(13)24(20,21)17-7-10-18-8-5-16-6-9-18;;/h3-4,11,16-17H,5-10H2,1-2H3;2*1H
InChIKeyRTDXSSMEAZEZJN-UHFFFAOYSA-N
MW430.35 g/mol
LogP0.51
Rot. Bonds7

About methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride

methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride (PubChem CID 120707473) has the molecular formula C15H25Cl2N3O5S and a molecular weight of 430.35 g/mol. Its IUPAC name is methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
PubChem CID120707473
Molecular FormulaC15H25Cl2N3O5S
Molecular Weight430.35 g/mol
Exact Mass429.09
IUPAC Namemethyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride
SMILESCOC(=O)c1ccc(S(=O)(=O)NCCN2CCNCC2)c(OC)c1.Cl.Cl
InChIInChI=1S/C15H23N3O5S.2ClH/c1-22-13-11-12(15(19)23-2)3-4-14(13)24(20,21)17-7-10-18-8-5-16-6-9-18;;/h3-4,11,16-17H,5-10H2,1-2H3;2*1H
InChIKeyRTDXSSMEAZEZJN-UHFFFAOYSA-N
XLogP0.51
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-methyl-3-(3-piperazin-1-ylpropylsulfamoyl)benzoate;dihydrochloride
CID 119994439
methyl 3-[2-(aziridin-1-yl)ethylsulfamoyl]-4-methylbenzoate
CID 170563671
methyl 3-(2-piperazin-1-ylethylsulfamoylmethyl)benzoate
CID 119966716
methyl 4-chloro-2-(2-piperazin-1-ylethylsulfamoyl)benzoate
CID 119966710
2-methoxy-5-methylsulfonyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 120999802
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)benzoate
CID 119994766
2,4,6-trimethoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120874621
methyl 4-[(2-amino-2-methylpropyl)sulfamoyl]-3-methoxybenzoate;hydrochloride
CID 120711512
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 119966428
2-bromo-5-methoxy-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966429
4-bromo-2-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide;dihydrochloride
CID 120707438

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride?
The IUPAC name of methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride (CID 120707473) is methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride.
What is the SMILES notation for methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride?
The canonical SMILES for methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride is COC(=O)c1ccc(S(=O)(=O)NCCN2CCNCC2)c(OC)c1.Cl.Cl.
What is the InChIKey of methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride?
The InChIKey is RTDXSSMEAZEZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5S.2ClH/c1-22-13-11-12(15(19)23-2)3-4-14(13)24(20,21)17-7-10-18-8-5-16-6-9-18;;/h3-4,11,16-17H,5-10H2,1-2H3;2*1H.
What are the key properties of methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride?
methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride has a molecular weight of 430.35 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(2-piperazin-1-ylethylsulfamoyl)benzoate;dihydrochloride is sourced from PubChem (CID 120707473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).