N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide

C20H26ClN4O3S+ — CID 2125109

IUPACN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H25ClN4O3S/c1-23(2)29(27,28)17-7-4-15(5-8-17)20(26)22-18-14-16(21)6-9-19(18)25-12-10-24(3)11-13-25/h4-9,14H,10-13H2,1-3H3,(H,22,26)/p+1
InChIKeyXOPQAODAANUBHA-UHFFFAOYSA-O
MW437.97 g/mol
LogP1.18
Rot. Bonds5

About N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide

N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide (PubChem CID 2125109) has the molecular formula C20H26ClN4O3S+ and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
PubChem CID2125109
Molecular FormulaC20H26ClN4O3S+
Molecular Weight437.97 g/mol
Exact Mass437.14
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)cc1
InChIInChI=1S/C20H25ClN4O3S/c1-23(2)29(27,28)17-7-4-15(5-8-17)20(26)22-18-14-16(21)6-9-19(18)25-12-10-24(3)11-13-25/h4-9,14H,10-13H2,1-3H3,(H,22,26)/p+1
InChIKeyXOPQAODAANUBHA-UHFFFAOYSA-O
XLogP1.18
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepan-1-yl)-5-chlorophenyl]-4-(dimethylsulfamoyl)benzamide
CID 2441869
N-(5-chloro-2-fluorophenyl)-4-(dimethylsulfamoyl)benzamide
CID 2664664
4-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)-3-(dimethylsulfamoyl)benzamide
CID 42999901
N-(5-chloro-2-morpholin-4-ylphenyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4801212
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-4-nitrobenzamide
CID 7491934
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]cyclobutanecarboxamide
CID 2680095
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3,3-dimethylbutanamide
CID 8933968
4-chloro-N-[5-chloro-2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]benzamide
CID 1489362
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-1-benzofuran-2-carboxamide
CID 2670112
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-4-methylbenzamide
CID 3993483
N-[5-chloro-2-(4-ethylpiperazin-4-ium-1-yl)phenyl]-3,5-dimethylbenzamide
CID 7535503
4-chloro-N-(5-chloro-2-morpholin-4-ylphenyl)-3-methylsulfonylbenzamide
CID 26207980

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide (CID 2125109) is N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CC[NH+](C)CC2)cc1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide?
The InChIKey is XOPQAODAANUBHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25ClN4O3S/c1-23(2)29(27,28)17-7-4-15(5-8-17)20(26)22-18-14-16(21)6-9-19(18)25-12-10-24(3)11-13-25/h4-9,14H,10-13H2,1-3H3,(H,22,26)/p+1.
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide?
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide has a molecular weight of 437.97 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-4-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 2125109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).