(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide

C20H31FN3O3S+ — CID 8966497

IUPAC(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
SMILESCC1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H30FN3O3S/c1-15-6-3-4-9-19(15)22-20(25)16(2)23-10-12-24(13-11-23)28(26,27)18-8-5-7-17(21)14-18/h5,7-8,14-16,19H,3-4,6,9-13H2,1-2H3,(H,22,25)/p+1/t15?,16-,19+/m1/s1
InChIKeyKGMJHIKYCJJLNO-KSBCIKQNSA-O
MW412.55 g/mol
LogP0.80
Rot. Bonds5

About (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide

(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide (PubChem CID 8966497) has the molecular formula C20H31FN3O3S+ and a molecular weight of 412.55 g/mol. Its IUPAC name is (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
PubChem CID8966497
Molecular FormulaC20H31FN3O3S+
Molecular Weight412.55 g/mol
Exact Mass412.21
IUPAC Name(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
SMILESCC1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C20H30FN3O3S/c1-15-6-3-4-9-19(15)22-20(25)16(2)23-10-12-24(13-11-23)28(26,27)18-8-5-7-17(21)14-18/h5,7-8,14-16,19H,3-4,6,9-13H2,1-2H3,(H,22,25)/p+1/t15?,16-,19+/m1/s1
InChIKeyKGMJHIKYCJJLNO-KSBCIKQNSA-O
XLogP0.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932566
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757891
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 98652937
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide (CID 8966497) is (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide is CC1CCCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
The InChIKey is KGMJHIKYCJJLNO-KSBCIKQNSA-O. The full InChI is InChI=1S/C20H30FN3O3S/c1-15-6-3-4-9-19(15)22-20(25)16(2)23-10-12-24(13-11-23)28(26,27)18-8-5-7-17(21)14-18/h5,7-8,14-16,19H,3-4,6,9-13H2,1-2H3,(H,22,25)/p+1/t15?,16-,19+/m1/s1.
What are the key properties of (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide?
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide has a molecular weight of 412.55 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 8966497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).