N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

C23H26N3O3S2+ — CID 2655781

IUPACN-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2cccs2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O3S2/c27-21(24-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20)18-25-13-15-26(16-14-25)31(28,29)22-12-7-17-30-22/h1-12,17,23H,13-16,18H2,(H,24,27)/p+1
InChIKeyJRQDTLIRQRLNMY-UHFFFAOYSA-O
MW456.61 g/mol
LogP1.54
Rot. Bonds7

About N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (PubChem CID 2655781) has the molecular formula C23H26N3O3S2+ and a molecular weight of 456.61 g/mol. Its IUPAC name is N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
PubChem CID2655781
Molecular FormulaC23H26N3O3S2+
Molecular Weight456.61 g/mol
Exact Mass456.14
IUPAC NameN-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(S(=O)(=O)c2cccs2)CC1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O3S2/c27-21(24-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20)18-25-13-15-26(16-14-25)31(28,29)22-12-7-17-30-22/h1-12,17,23H,13-16,18H2,(H,24,27)/p+1
InChIKeyJRQDTLIRQRLNMY-UHFFFAOYSA-O
XLogP1.54
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
N-naphthalen-2-yl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745758
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-(4-acetylpiperazin-1-ium-1-yl)-N-benzhydrylacetamide
CID 7991243
N-(furan-2-ylmethyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745661
N-(3-cyanothiophen-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745941
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
N-(4-cyanophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745828
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8834872
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 11938400

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (CID 2655781) is N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(S(=O)(=O)c2cccs2)CC1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is JRQDTLIRQRLNMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O3S2/c27-21(24-23(19-8-3-1-4-9-19)20-10-5-2-6-11-20)18-25-13-15-26(16-14-25)31(28,29)22-12-7-17-30-22/h1-12,17,23H,13-16,18H2,(H,24,27)/p+1.
What are the key properties of N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 456.61 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 2655781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).