(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide

C20H31ClN3O3S+ — CID 8512111

IUPAC(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-16(20(25)22(2)18-6-4-3-5-7-18)23-12-14-24(15-13-23)28(26,27)19-10-8-17(21)9-11-19/h8-11,16,18H,3-7,12-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyHPXYYSQXQWJJAQ-MRXNPFEDSA-O
MW429.01 g/mol
LogP1.41
Rot. Bonds5

About (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide (PubChem CID 8512111) has the molecular formula C20H31ClN3O3S+ and a molecular weight of 429.01 g/mol. Its IUPAC name is (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
PubChem CID8512111
Molecular FormulaC20H31ClN3O3S+
Molecular Weight429.01 g/mol
Exact Mass428.18
IUPAC Name(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-16(20(25)22(2)18-6-4-3-5-7-18)23-12-14-24(15-13-23)28(26,27)19-10-8-17(21)9-11-19/h8-11,16,18H,3-7,12-15H2,1-2H3/p+1/t16-/m1/s1
InChIKeyHPXYYSQXQWJJAQ-MRXNPFEDSA-O
XLogP1.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8746180
(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8512708
1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-4-carboxamide
CID 27670607
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8694803
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
(3S)-1-(4-chlorophenyl)sulfonyl-N-cyclohexyl-N-methylpiperidine-3-carboxamide
CID 51617060
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-ethylacetamide
CID 8692999
(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)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(2S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,5-dichlorophenyl)propanamide
CID 2690470
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide (CID 8512111) is (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide is C[C@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide?
The InChIKey is HPXYYSQXQWJJAQ-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H30ClN3O3S/c1-16(20(25)22(2)18-6-4-3-5-7-18)23-12-14-24(15-13-23)28(26,27)19-10-8-17(21)9-11-19/h8-11,16,18H,3-7,12-15H2,1-2H3/p+1/t16-/m1/s1.
What are the key properties of (2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide?
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide has a molecular weight of 429.01 g/mol, XLogP of 1.41, 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-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 8512111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).