N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C20H34N3O3S+ — CID 8678549

IUPACN-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@H](C)C(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-5-6-18-7-9-19(10-8-18)27(25,26)23-13-11-22(12-14-23)15-20(24)21-17(4)16(2)3/h7-10,16-17H,5-6,11-15H2,1-4H3,(H,21,24)/p+1/t17-/m1/s1
InChIKeyWFVXXNKYAJBIEK-QGZVFWFLSA-O
MW396.58 g/mol
LogP0.69
Rot. Bonds8

About N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8678549) has the molecular formula C20H34N3O3S+ and a molecular weight of 396.58 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8678549
Molecular FormulaC20H34N3O3S+
Molecular Weight396.58 g/mol
Exact Mass396.23
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@H](C)C(C)C)CC2)cc1
InChIInChI=1S/C20H33N3O3S/c1-5-6-18-7-9-19(10-8-18)27(25,26)23-13-11-22(12-14-23)15-20(24)21-17(4)16(2)3/h7-10,16-17H,5-6,11-15H2,1-4H3,(H,21,24)/p+1/t17-/m1/s1
InChIKeyWFVXXNKYAJBIEK-QGZVFWFLSA-O
XLogP0.69
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylpropyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393696
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8678550
methyl N-[2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]carbamate
CID 9393606
N-phenyl-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393645
N-(2-methylphenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393633
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
N-(2-fluorophenyl)-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9393672
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
N-[(2S)-pentan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 9393707

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8678549) is N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CCCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N[C@H](C)C(C)C)CC2)cc1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is WFVXXNKYAJBIEK-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H33N3O3S/c1-5-6-18-7-9-19(10-8-18)27(25,26)23-13-11-22(12-14-23)15-20(24)21-17(4)16(2)3/h7-10,16-17H,5-6,11-15H2,1-4H3,(H,21,24)/p+1/t17-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 396.58 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8678549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).