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

C22H36N3O3S+ — CID 11932566

IUPAC(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N[C@H]3CCCCC3C)CC2)c(C)c1
InChIInChI=1S/C22H35N3O3S/c1-16-9-10-21(18(3)15-16)29(27,28)25-13-11-24(12-14-25)19(4)22(26)23-20-8-6-5-7-17(20)2/h9-10,15,17,19-20H,5-8,11-14H2,1-4H3,(H,23,26)/p+1/t17?,19-,20-/m0/s1
InChIKeySDOOEXTZRBTXHO-MFUMQWNRSA-O
MW422.62 g/mol
LogP1.28
Rot. Bonds5

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

(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11932566) has the molecular formula C22H36N3O3S+ and a molecular weight of 422.62 g/mol. Its IUPAC name is (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
PubChem CID11932566
Molecular FormulaC22H36N3O3S+
Molecular Weight422.62 g/mol
Exact Mass422.25
IUPAC Name(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N[C@H]3CCCCC3C)CC2)c(C)c1
InChIInChI=1S/C22H35N3O3S/c1-16-9-10-21(18(3)15-16)29(27,28)25-13-11-24(12-14-25)19(4)22(26)23-20-8-6-5-7-17(20)2/h9-10,15,17,19-20H,5-8,11-14H2,1-4H3,(H,23,26)/p+1/t17?,19-,20-/m0/s1
InChIKeySDOOEXTZRBTXHO-MFUMQWNRSA-O
XLogP1.28
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11932663
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]propanamide
CID 8966497
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8730579
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 8704526
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)propanamide
CID 2407586
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8748653
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512316
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide (CID 11932566) is (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N[C@H]3CCCCC3C)CC2)c(C)c1.
What is the InChIKey of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is SDOOEXTZRBTXHO-MFUMQWNRSA-O. The full InChI is InChI=1S/C22H35N3O3S/c1-16-9-10-21(18(3)15-16)29(27,28)25-13-11-24(12-14-25)19(4)22(26)23-20-8-6-5-7-17(20)2/h9-10,15,17,19-20H,5-8,11-14H2,1-4H3,(H,23,26)/p+1/t17?,19-,20-/m0/s1.
What are the key properties of (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 422.62 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11932566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).