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

C21H33FN3O3S+ — CID 11931741

IUPAC(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN3O3S/c1-15-5-4-6-20(16(15)2)23-21(26)17(3)24-11-13-25(14-12-24)29(27,28)19-9-7-18(22)8-10-19/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,23,26)/p+1/t15-,16-,17-,20+/m1/s1
InChIKeyMUNZNQBHSSLJBN-VIPLHTEESA-O
MW426.58 g/mol
LogP1.04
Rot. Bonds5

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

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 11931741) has the molecular formula C21H33FN3O3S+ and a molecular weight of 426.58 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID11931741
Molecular FormulaC21H33FN3O3S+
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Name(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H32FN3O3S/c1-15-5-4-6-20(16(15)2)23-21(26)17(3)24-11-13-25(14-12-24)29(27,28)19-9-7-18(22)8-10-19/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,23,26)/p+1/t15-,16-,17-,20+/m1/s1
InChIKeyMUNZNQBHSSLJBN-VIPLHTEESA-O
XLogP1.04
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8966497
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 11928019
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 11939287
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)propanamide
CID 11930213
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
CID 9493181

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 11931741) is (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is MUNZNQBHSSLJBN-VIPLHTEESA-O. The full InChI is InChI=1S/C21H32FN3O3S/c1-15-5-4-6-20(16(15)2)23-21(26)17(3)24-11-13-25(14-12-24)29(27,28)19-9-7-18(22)8-10-19/h7-10,15-17,20H,4-6,11-14H2,1-3H3,(H,23,26)/p+1/t15-,16-,17-,20+/m1/s1.
What are the key properties of (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 426.58 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11931741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).