N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C21H27ClN3O4S+ — CID 2656153

IUPACN-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-15-4-6-18(12-16(15)2)30(27,28)25-10-8-24(9-11-25)14-21(26)23-19-13-17(22)5-7-20(19)29-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyBOIYETXMXTZNHY-UHFFFAOYSA-O
MW452.98 g/mol
LogP1.49
Rot. Bonds6

About N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2656153) has the molecular formula C21H27ClN3O4S+ and a molecular weight of 452.98 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2656153
Molecular FormulaC21H27ClN3O4S+
Molecular Weight452.98 g/mol
Exact Mass452.14
IUPAC NameN-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-15-4-6-18(12-16(15)2)30(27,28)25-10-8-24(9-11-25)14-21(26)23-19-13-17(22)5-7-20(19)29-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyBOIYETXMXTZNHY-UHFFFAOYSA-O
XLogP1.49
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.98
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656143
2-(4-acetylpiperazin-1-ium-1-yl)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 2101557
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,2-dimethyl-5-piperidin-1-ylsulfonylbenzamide
CID 55329981
N-(5-chloro-2-methoxyphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 4781950
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N,2-dimethyl-5-morpholin-4-ylsulfonylbenzamide
CID 2533414
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
N-(5-chloro-2-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2162492
2-(4-chloro-2-methylphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 16547841
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2656153) is N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is COc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is BOIYETXMXTZNHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15-4-6-18(12-16(15)2)30(27,28)25-10-8-24(9-11-25)14-21(26)23-19-13-17(22)5-7-20(19)29-3/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 452.98 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2656153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).