4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide

C18H22N3O3S+ — CID 7040269

IUPAC4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
SMILESC[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C18H21N3O3S/c1-20-11-13-21(14-12-20)18(22)15-7-9-17(10-8-15)25(23,24)19-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3/p+1
InChIKeyRGYWWDAZFGCLFC-UHFFFAOYSA-O
MW360.46 g/mol
LogP0.46
Rot. Bonds4

About 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide

4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide (PubChem CID 7040269) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
PubChem CID7040269
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide
SMILESC[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1
InChIInChI=1S/C18H21N3O3S/c1-20-11-13-21(14-12-20)18(22)15-7-9-17(10-8-15)25(23,24)19-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3/p+1
InChIKeyRGYWWDAZFGCLFC-UHFFFAOYSA-O
XLogP0.46
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methanesulfonamide
CID 7029961
N-phenyl-4-(4-phenylpiperidine-1-carbonyl)benzenesulfonamide
CID 24660136
4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 56512192
4-[(3R)-3-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 97317013
4-(1,4-diazepane-1-carbonyl)-N-phenylbenzenesulfonamide;hydrochloride
CID 119415914
[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6931777
4-[[4-(4-methylpiperazine-1-carbonyl)phenyl]sulfamoyl]benzoic acid
CID 108782929
4-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55976243
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
N-(3-methylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059175
1-[4-(benzenesulfonamido)benzoyl]-N-phenylpiperidine-4-carboxamide
CID 55410159
4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641566

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide?
The IUPAC name of 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide (CID 7040269) is 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide is C[NH+]1CCN(C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide?
The InChIKey is RGYWWDAZFGCLFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3S/c1-20-11-13-21(14-12-20)18(22)15-7-9-17(10-8-15)25(23,24)19-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3/p+1.
What are the key properties of 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide?
4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide has a molecular weight of 360.46 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-4-ium-1-carbonyl)-N-phenylbenzenesulfonamide is sourced from PubChem (CID 7040269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).