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

C17H27N4O5S+ — CID 8553535

IUPACN-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O5S/c1-13(2)14(3)18-17(22)12-19-8-10-20(11-9-19)27(25,26)16-7-5-4-6-15(16)21(23)24/h4-7,13-14H,8-12H2,1-3H3,(H,18,22)/p+1/t14-/m1/s1
InChIKeyVRJVNDPWKNTXSJ-CQSZACIVSA-O
MW399.49 g/mol
LogP-0.36
Rot. Bonds7

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

N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8553535) has the molecular formula C17H27N4O5S+ and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8553535
Molecular FormulaC17H27N4O5S+
Molecular Weight399.49 g/mol
Exact Mass399.17
IUPAC NameN-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC(C)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O5S/c1-13(2)14(3)18-17(22)12-19-8-10-20(11-9-19)27(25,26)16-7-5-4-6-15(16)21(23)24/h4-7,13-14H,8-12H2,1-3H3,(H,18,22)/p+1/t14-/m1/s1
InChIKeyVRJVNDPWKNTXSJ-CQSZACIVSA-O
XLogP-0.36
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687831
2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 8796891
1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
N-[(2R)-3-methylbutan-2-yl]-2-[4-(4-propylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8678549
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2407036

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8553535) is N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC(C)[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is VRJVNDPWKNTXSJ-CQSZACIVSA-O. The full InChI is InChI=1S/C17H26N4O5S/c1-13(2)14(3)18-17(22)12-19-8-10-20(11-9-19)27(25,26)16-7-5-4-6-15(16)21(23)24/h4-7,13-14H,8-12H2,1-3H3,(H,18,22)/p+1/t14-/m1/s1.
What are the key properties of N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 399.49 g/mol, XLogP of -0.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8553535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).