4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide

C18H23ClN3O2S+ — CID 7210705

IUPAC4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-21-10-12-22(13-11-21)17-6-2-15(3-7-17)14-20-25(23,24)18-8-4-16(19)5-9-18/h2-9,20H,10-14H2,1H3/p+1
InChIKeyICXZDLIUAROBMP-UHFFFAOYSA-O
MW380.92 g/mol
LogP1.15
Rot. Bonds5

About 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide

4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide (PubChem CID 7210705) has the molecular formula C18H23ClN3O2S+ and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
PubChem CID7210705
Molecular FormulaC18H23ClN3O2S+
Molecular Weight380.92 g/mol
Exact Mass380.12
IUPAC Name4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide
SMILESC[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C18H22ClN3O2S/c1-21-10-12-22(13-11-21)17-6-2-15(3-7-17)14-20-25(23,24)18-8-4-16(19)5-9-18/h2-9,20H,10-14H2,1H3/p+1
InChIKeyICXZDLIUAROBMP-UHFFFAOYSA-O
XLogP1.15
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.92
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[[4-(4-methylpiperazin-4-ium-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 3641566
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 110405212
4-chloro-N-[3-[4-(4-methylpiperazin-1-yl)phenyl]propyl]benzenesulfonamide
CID 16890704
N-[(4-chlorophenyl)methyl]-4-iodobenzenesulfonamide
CID 5000374
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
N-benzyl-4-piperidin-1-ylbenzenesulfonamide
CID 735438
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N,N-diethylbenzenesulfonamide
CID 8815309
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
4-acetyl-N-[(4-morpholin-4-ylphenyl)methyl]benzenesulfonamide
CID 110405170
3-[(4-chlorophenyl)sulfonylamino]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]propanamide
CID 24552043
4-fluoro-N-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]benzenesulfonamide
CID 6927654

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide (CID 7210705) is 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide is C[NH+]1CCN(c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide?
The InChIKey is ICXZDLIUAROBMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClN3O2S/c1-21-10-12-22(13-11-21)17-6-2-15(3-7-17)14-20-25(23,24)18-8-4-16(19)5-9-18/h2-9,20H,10-14H2,1H3/p+1.
What are the key properties of 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide?
4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide has a molecular weight of 380.92 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(4-methylpiperazin-4-ium-1-yl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 7210705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).