N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide

C18H26Cl2N3O2S+ — CID 8621562

IUPACN-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)CSc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H25Cl2N3O2S/c1-2-3-7-21-16(24)12-22-8-10-23(11-9-22)17(25)13-26-18-14(19)5-4-6-15(18)20/h4-6H,2-3,7-13H2,1H3,(H,21,24)/p+1
InChIKeyNSNCVVTYHVNFBI-UHFFFAOYSA-O
MW419.40 g/mol
LogP1.73
Rot. Bonds8

About N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide

N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 8621562) has the molecular formula C18H26Cl2N3O2S+ and a molecular weight of 419.40 g/mol. Its IUPAC name is N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
PubChem CID8621562
Molecular FormulaC18H26Cl2N3O2S+
Molecular Weight419.40 g/mol
Exact Mass418.11
IUPAC NameN-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide
SMILESCCCCNC(=O)C[NH+]1CCN(C(=O)CSc2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H25Cl2N3O2S/c1-2-3-7-21-16(24)12-22-8-10-23(11-9-22)17(25)13-26-18-14(19)5-4-6-15(18)20/h4-6H,2-3,7-13H2,1H3,(H,21,24)/p+1
InChIKeyNSNCVVTYHVNFBI-UHFFFAOYSA-O
XLogP1.73
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[4-[2-(4-chloronaphthalen-1-yl)oxyacetyl]piperazin-1-ium-1-yl]acetamide
CID 9372370
2-[4-[2-(3,4-dimethylphenyl)sulfanylacetyl]piperazin-1-ium-1-yl]-N-propylacetamide
CID 8787586
N-butyl-2-[4-[2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 8754222
[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-[(R)-furan-2-yl(phenyl)methyl]azanium
CID 8756335
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
N-butyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8582982
2-(4-acetylpiperazin-1-ium-1-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 9276329
2-[[2-(4-acetylpiperazin-1-ium-1-yl)acetyl]amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 9033863
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9028533
[(S)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641033
[(R)-(4-methylphenyl)-phenylmethyl]-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-4-ium-1-yl]ethyl]azanium
CID 8641040

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide (CID 8621562) is N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide is CCCCNC(=O)C[NH+]1CCN(C(=O)CSc2c(Cl)cccc2Cl)CC1.
What is the InChIKey of N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is NSNCVVTYHVNFBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H25Cl2N3O2S/c1-2-3-7-21-16(24)12-22-8-10-23(11-9-22)17(25)13-26-18-14(19)5-4-6-15(18)20/h4-6H,2-3,7-13H2,1H3,(H,21,24)/p+1.
What are the key properties of N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide?
N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 419.40 g/mol, XLogP of 1.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-[2-(2,6-dichlorophenyl)sulfanylacetyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8621562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).