2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide

C19H31ClN3O3S+ — CID 8694004

IUPAC2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H30ClN3O3S/c1-15(2)8-9-16(3)21-19(24)14-22-10-12-23(13-11-22)27(25,26)18-7-5-4-6-17(18)20/h4-7,15-16H,8-14H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyFHCJHPFIYZZWHD-INIZCTEOSA-O
MW417.00 g/mol
LogP1.17
Rot. Bonds8

About 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide (PubChem CID 8694004) has the molecular formula C19H31ClN3O3S+ and a molecular weight of 417.00 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
PubChem CID8694004
Molecular FormulaC19H31ClN3O3S+
Molecular Weight417.00 g/mol
Exact Mass416.18
IUPAC Name2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
SMILESCC(C)CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C19H30ClN3O3S/c1-15(2)8-9-16(3)21-19(24)14-22-10-12-23(13-11-22)27(25,26)18-7-5-4-6-17(18)20/h4-7,15-16H,8-14H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1
InChIKeyFHCJHPFIYZZWHD-INIZCTEOSA-O
XLogP1.17
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8758217
N-[(1S)-1-cyclopropylethyl]-2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8754414
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9391477
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 9443868
N-benzhydryl-2-[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2507952
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9391502
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The IUPAC name of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide (CID 8694004) is 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The canonical SMILES for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide is CC(C)CC[C@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
The InChIKey is FHCJHPFIYZZWHD-INIZCTEOSA-O. The full InChI is InChI=1S/C19H30ClN3O3S/c1-15(2)8-9-16(3)21-19(24)14-22-10-12-23(13-11-22)27(25,26)18-7-5-4-6-17(18)20/h4-7,15-16H,8-14H2,1-3H3,(H,21,24)/p+1/t16-/m0/s1.
What are the key properties of 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide?
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide has a molecular weight of 417.00 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide is sourced from PubChem (CID 8694004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).