N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide

C20H27ClN3O2S+ — CID 2346026

IUPACN-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
SMILESCC(C)(C[NH+]1CCN(c2cccc(Cl)c2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26ClN3O2S/c1-20(2,22-27(25,26)19-9-4-3-5-10-19)16-23-11-13-24(14-12-23)18-8-6-7-17(21)15-18/h3-10,15,22H,11-14,16H2,1-2H3/p+1
InChIKeyHFECHKCRDJJTKN-UHFFFAOYSA-O
MW408.98 g/mol
LogP1.80
Rot. Bonds6

About N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide

N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide (PubChem CID 2346026) has the molecular formula C20H27ClN3O2S+ and a molecular weight of 408.98 g/mol. Its IUPAC name is N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
PubChem CID2346026
Molecular FormulaC20H27ClN3O2S+
Molecular Weight408.98 g/mol
Exact Mass408.15
IUPAC NameN-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide
SMILESCC(C)(C[NH+]1CCN(c2cccc(Cl)c2)CC1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26ClN3O2S/c1-20(2,22-27(25,26)19-9-4-3-5-10-19)16-23-11-13-24(14-12-23)18-8-6-7-17(21)15-18/h3-10,15,22H,11-14,16H2,1-2H3/p+1
InChIKeyHFECHKCRDJJTKN-UHFFFAOYSA-O
XLogP1.80
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.98
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The IUPAC name of N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide (CID 2346026) is N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide is CC(C)(C[NH+]1CCN(c2cccc(Cl)c2)CC1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
The InChIKey is HFECHKCRDJJTKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26ClN3O2S/c1-20(2,22-27(25,26)19-9-4-3-5-10-19)16-23-11-13-24(14-12-23)18-8-6-7-17(21)15-18/h3-10,15,22H,11-14,16H2,1-2H3/p+1.
What are the key properties of N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide?
N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide has a molecular weight of 408.98 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-2-methylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 2346026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).