3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide

C20H27N4O3S+ — CID 9204955

IUPAC3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NN3CC[NH+](C)CC3)c2)cc1
InChIInChI=1S/C20H26N4O3S/c1-16-7-9-18(10-8-16)23(3)28(26,27)19-6-4-5-17(15-19)20(25)21-24-13-11-22(2)12-14-24/h4-10,15H,11-14H2,1-3H3,(H,21,25)/p+1
InChIKeyKFHFJVDMFOAANW-UHFFFAOYSA-O
MW403.53 g/mol
LogP0.30
Rot. Bonds5

About 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide

3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide (PubChem CID 9204955) has the molecular formula C20H27N4O3S+ and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide.

Molecular Properties

Compound Name3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
PubChem CID9204955
Molecular FormulaC20H27N4O3S+
Molecular Weight403.53 g/mol
Exact Mass403.18
IUPAC Name3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NN3CC[NH+](C)CC3)c2)cc1
InChIInChI=1S/C20H26N4O3S/c1-16-7-9-18(10-8-16)23(3)28(26,27)19-6-4-5-17(15-19)20(25)21-24-13-11-22(2)12-14-24/h4-10,15H,11-14H2,1-3H3,(H,21,25)/p+1
InChIKeyKFHFJVDMFOAANW-UHFFFAOYSA-O
XLogP0.30
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-1-yl)benzamide
CID 9204956
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
CID 8531259
N-tert-butyl-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2670988
methyl 3-[methyl-(4-methylphenyl)sulfamoyl]benzoate
CID 9273487
N-methyl-N-(4-methylphenyl)-3-[(pyridine-4-carbonylamino)carbamoyl]benzenesulfonamide
CID 25163438
N-[2-(dimethylamino)-2-oxoethyl]-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 9480630
3-(benzylsulfamoyl)-N-(4-methylpiperazin-4-ium-1-yl)benzamide
CID 7414536
N-(3-hydroxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 78783087
N-(1-amino-2-methylpropan-2-yl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 119521508
3-[methyl-(4-methylphenyl)sulfamoyl]-N-piperidin-3-ylbenzamide
CID 119424382
N-(3-methylbutyl)-3-[methyl-(4-methylphenyl)sulfamoyl]benzamide
CID 2677261
3-[methyl-(4-methylphenyl)sulfamoyl]-N-piperidin-4-ylbenzamide;hydrochloride
CID 119385924

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
The IUPAC name of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide (CID 9204955) is 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide.
What is the SMILES notation for 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
The canonical SMILES for 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide is Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NN3CC[NH+](C)CC3)c2)cc1.
What is the InChIKey of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
The InChIKey is KFHFJVDMFOAANW-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N4O3S/c1-16-7-9-18(10-8-16)23(3)28(26,27)19-6-4-5-17(15-19)20(25)21-24-13-11-22(2)12-14-24/h4-10,15H,11-14H2,1-3H3,(H,21,25)/p+1.
What are the key properties of 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide?
3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide has a molecular weight of 403.53 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(4-methylphenyl)sulfamoyl]-N-(4-methylpiperazin-4-ium-1-yl)benzamide is sourced from PubChem (CID 9204955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).