N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C17H26ClN4O4S+ — CID 8757908

IUPACN-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4O4S/c1-3-13(2)19-17(24)20-16(23)12-21-7-9-22(10-8-21)27(25,26)15-6-4-5-14(18)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,19,20,23,24)/p+1/t13-/m1/s1
InChIKeyRGKSSRPEUFPUIY-CYBMUJFWSA-O
MW417.94 g/mol
LogP-0.15
Rot. Bonds6

About N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8757908) has the molecular formula C17H26ClN4O4S+ and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8757908
Molecular FormulaC17H26ClN4O4S+
Molecular Weight417.94 g/mol
Exact Mass417.14
IUPAC NameN-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[C@@H](C)NC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H25ClN4O4S/c1-3-13(2)19-17(24)20-16(23)12-21-7-9-22(10-8-21)27(25,26)15-6-4-5-14(18)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,19,20,23,24)/p+1/t13-/m1/s1
InChIKeyRGKSSRPEUFPUIY-CYBMUJFWSA-O
XLogP-0.15
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 8690901
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
2-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8748312
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-(ethylcarbamoyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8966342
N-[[(2S)-butan-2-yl]carbamoyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389866
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 9443872
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8528792
N-[(2S)-butan-2-yl]-2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9289013

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8757908) is N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC[C@@H](C)NC(=O)NC(=O)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is RGKSSRPEUFPUIY-CYBMUJFWSA-O. The full InChI is InChI=1S/C17H25ClN4O4S/c1-3-13(2)19-17(24)20-16(23)12-21-7-9-22(10-8-21)27(25,26)15-6-4-5-14(18)11-15/h4-6,11,13H,3,7-10,12H2,1-2H3,(H2,19,20,23,24)/p+1/t13-/m1/s1.
What are the key properties of N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 417.94 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-butan-2-yl]carbamoyl]-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8757908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).