2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C19H29FN3O3S+ — CID 8747636

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H28FN3O3S/c1-15-4-2-3-5-18(15)21-19(24)14-22-10-12-23(13-11-22)27(25,26)17-8-6-16(20)7-9-17/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,24)/p+1/t15-,18-/m1/s1
InChIKeyMPCHHTCBDVVFOL-CRAIPNDOSA-O
MW398.52 g/mol
LogP0.41
Rot. Bonds5

About 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 8747636) has the molecular formula C19H29FN3O3S+ and a molecular weight of 398.52 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID8747636
Molecular FormulaC19H29FN3O3S+
Molecular Weight398.52 g/mol
Exact Mass398.19
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H28FN3O3S/c1-15-4-2-3-5-18(15)21-19(24)14-22-10-12-23(13-11-22)27(25,26)17-8-6-16(20)7-9-17/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,24)/p+1/t15-,18-/m1/s1
InChIKeyMPCHHTCBDVVFOL-CRAIPNDOSA-O
XLogP0.41
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932650
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9304497
2-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7224248
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(1R,2S)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 9273373
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
N-[(1R,2S)-2-methylcyclohexyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8743015
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
2-[4-(4-acetamidophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylacetamide
CID 7205951
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
2-[4-(4-hydroxyphenyl)piperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8691283

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 8747636) is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is C[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is MPCHHTCBDVVFOL-CRAIPNDOSA-O. The full InChI is InChI=1S/C19H28FN3O3S/c1-15-4-2-3-5-18(15)21-19(24)14-22-10-12-23(13-11-22)27(25,26)17-8-6-16(20)7-9-17/h6-9,15,18H,2-5,10-14H2,1H3,(H,21,24)/p+1/t15-,18-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 398.52 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 8747636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).