N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C17H24Cl2N3O3S+ — CID 8754414

IUPACN-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)C1CC1
InChIInChI=1S/C17H23Cl2N3O3S/c1-12(13-5-6-13)20-16(23)11-21-7-9-22(10-8-21)26(24,25)15-4-2-3-14(18)17(15)19/h2-4,12-13H,5-11H2,1H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyLQXFNXILDQYDOT-LBPRGKRZSA-O
MW421.37 g/mol
LogP0.80
Rot. Bonds6

About N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8754414) has the molecular formula C17H24Cl2N3O3S+ and a molecular weight of 421.37 g/mol. Its IUPAC name is N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8754414
Molecular FormulaC17H24Cl2N3O3S+
Molecular Weight421.37 g/mol
Exact Mass420.09
IUPAC NameN-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)C1CC1
InChIInChI=1S/C17H23Cl2N3O3S/c1-12(13-5-6-13)20-16(23)11-21-7-9-22(10-8-21)26(24,25)15-4-2-3-14(18)17(15)19/h2-4,12-13H,5-11H2,1H3,(H,20,23)/p+1/t12-/m0/s1
InChIKeyLQXFNXILDQYDOT-LBPRGKRZSA-O
XLogP0.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8758217
N'-acetyl-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetohydrazide
CID 8555315
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
N-[2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]acetamide
CID 8754410
1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596925
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8754414) is N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is C[C@H](NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1)C1CC1.
What is the InChIKey of N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is LQXFNXILDQYDOT-LBPRGKRZSA-O. The full InChI is InChI=1S/C17H23Cl2N3O3S/c1-12(13-5-6-13)20-16(23)11-21-7-9-22(10-8-21)26(24,25)15-4-2-3-14(18)17(15)19/h2-4,12-13H,5-11H2,1H3,(H,20,23)/p+1/t12-/m0/s1.
What are the key properties of N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 421.37 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8754414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).