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

C21H27ClN3O4S+ — CID 2655699

IUPACN-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1Cl
InChIInChI=1S/C21H26ClN3O4S/c1-15-4-5-16(2)20(12-15)30(27,28)25-10-8-24(9-11-25)14-21(26)23-17-6-7-19(29-3)18(22)13-17/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyHSSRGOMOTHBYQP-UHFFFAOYSA-O
MW452.98 g/mol
LogP1.49
Rot. Bonds6

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

N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2655699) has the molecular formula C21H27ClN3O4S+ and a molecular weight of 452.98 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2655699
Molecular FormulaC21H27ClN3O4S+
Molecular Weight452.98 g/mol
Exact Mass452.14
IUPAC NameN-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCOc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1Cl
InChIInChI=1S/C21H26ClN3O4S/c1-15-4-5-16(2)20(12-15)30(27,28)25-10-8-24(9-11-25)14-21(26)23-17-6-7-19(29-3)18(22)13-17/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1
InChIKeyHSSRGOMOTHBYQP-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

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Related Compounds

N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
N-(2,5-dichlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2088229
methyl 2-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetate
CID 8694150
N-(3-chloro-4-methoxyphenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 3703732
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902019
2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 5092989
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8744691
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 8018316
N-(5-chloro-2-methoxyphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656153
tert-butyl-[3-[[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]propyl]azanium
CID 8694284

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2655699) is N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is COc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is HSSRGOMOTHBYQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15-4-5-16(2)20(12-15)30(27,28)25-10-8-24(9-11-25)14-21(26)23-17-6-7-19(29-3)18(22)13-17/h4-7,12-13H,8-11,14H2,1-3H3,(H,23,26)/p+1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-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-(3-chloro-4-methoxyphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2655699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).