N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

C17H21ClN3O3S2+ — CID 8745682

IUPACN-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C17H20ClN3O3S2/c1-13-4-5-14(11-15(13)18)19-16(22)12-20-6-8-21(9-7-20)26(23,24)17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)/p+1
InChIKeyVSPJCYOJPYYHNJ-UHFFFAOYSA-O
MW414.96 g/mol
LogP1.24
Rot. Bonds5

About N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide

N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (PubChem CID 8745682) has the molecular formula C17H21ClN3O3S2+ and a molecular weight of 414.96 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
PubChem CID8745682
Molecular FormulaC17H21ClN3O3S2+
Molecular Weight414.96 g/mol
Exact Mass414.07
IUPAC NameN-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl
InChIInChI=1S/C17H20ClN3O3S2/c1-13-4-5-14(11-15(13)18)19-16(22)12-20-6-8-21(9-7-20)26(23,24)17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)/p+1
InChIKeyVSPJCYOJPYYHNJ-UHFFFAOYSA-O
XLogP1.24
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492
N-naphthalen-2-yl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745758
N-(4-cyanophenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745828
N-benzhydryl-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655781
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2655699
N-(3-cyanothiophen-2-yl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745941
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)acetamide
CID 3514819
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 46616234
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3,4-dichlorophenyl)acetamide
CID 2700166
N-[2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]acetamide
CID 8686905

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide (CID 8745682) is N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cccs3)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is VSPJCYOJPYYHNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20ClN3O3S2/c1-13-4-5-14(11-15(13)18)19-16(22)12-20-6-8-21(9-7-20)26(23,24)17-3-2-10-25-17/h2-5,10-11H,6-9,12H2,1H3,(H,19,22)/p+1.
What are the key properties of N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide?
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 414.96 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 8745682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).