N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C25H26Cl2N3O3S+ — CID 2507952

IUPACN-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25Cl2N3O3S/c26-21-11-12-22(27)23(17-21)34(32,33)30-15-13-29(14-16-30)18-24(31)28-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,25H,13-16,18H2,(H,28,31)/p+1
InChIKeyQQUQSUAPIMSXFI-UHFFFAOYSA-O
MW519.47 g/mol
LogP2.79
Rot. Bonds7

About N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2507952) has the molecular formula C25H26Cl2N3O3S+ and a molecular weight of 519.47 g/mol. Its IUPAC name is N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2507952
Molecular FormulaC25H26Cl2N3O3S+
Molecular Weight519.47 g/mol
Exact Mass518.11
IUPAC NameN-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25Cl2N3O3S/c26-21-11-12-22(27)23(17-21)34(32,33)30-15-13-29(14-16-30)18-24(31)28-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,25H,13-16,18H2,(H,28,31)/p+1
InChIKeyQQUQSUAPIMSXFI-UHFFFAOYSA-O
XLogP2.79
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 2698133
N'-acetyl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8553782
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8743426
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730833
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-fluorophenyl)ethanone
CID 5079371
1-(2,5-dichlorophenyl)sulfonyl-4-ethylpiperazin-4-ium
CID 6957242

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2507952) is N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is QQUQSUAPIMSXFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25Cl2N3O3S/c26-21-11-12-22(27)23(17-21)34(32,33)30-15-13-29(14-16-30)18-24(31)28-25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-12,17,25H,13-16,18H2,(H,28,31)/p+1.
What are the key properties of N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 519.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2507952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).