(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide

C21H34N3O3S+ — CID 8694803

IUPAC(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
SMILESC[C@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C21H33N3O3S/c1-17(21(25)22(2)3)23-13-15-24(16-14-23)28(26,27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-12,17-18H,4-8,13-16H2,1-3H3/p+1/t17-/m1/s1
InChIKeyBIFGNNISQZKIGP-QGZVFWFLSA-O
MW408.59 g/mol
LogP1.10
Rot. Bonds5

About (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide

(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide (PubChem CID 8694803) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
PubChem CID8694803
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Name(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
SMILESC[C@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1
InChIInChI=1S/C21H33N3O3S/c1-17(21(25)22(2)3)23-13-15-24(16-14-23)28(26,27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-12,17-18H,4-8,13-16H2,1-3H3/p+1/t17-/m1/s1
InChIKeyBIFGNNISQZKIGP-QGZVFWFLSA-O
XLogP1.10
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8621312
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8599780
(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8746180
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9442944
1,4-bis[(4-cyclohexylphenyl)sulfonyl]-1,4-diazepane
CID 3720140
1-(4-cyclohexylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 60568104
2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-N-cyclopropylpropanamide
CID 18196363
1-(4-cyclohexylphenyl)sulfonyl-N-methylpiperidin-4-amine
CID 119979767
1-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-yl]-2-(methylamino)ethanone
CID 119687160
4-(4-cyclohexylphenyl)sulfonylthiomorpholine
CID 171989503

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide (CID 8694803) is (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide is C[C@H](C(=O)N(C)C)[NH+]1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
The InChIKey is BIFGNNISQZKIGP-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-17(21(25)22(2)3)23-13-15-24(16-14-23)28(26,27)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h9-12,17-18H,4-8,13-16H2,1-3H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide?
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide has a molecular weight of 408.59 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 8694803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).