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

C19H31N4O5S+ — CID 8687831

IUPACN-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H30N4O5S/c1-3-4-5-8-16(2)20-19(24)15-21-11-13-22(14-12-21)29(27,28)18-10-7-6-9-17(18)23(25)26/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3,(H,20,24)/p+1/t16-/m1/s1
InChIKeyRWWKTGMHBHPSDL-MRXNPFEDSA-O
MW427.55 g/mol
LogP0.57
Rot. Bonds10

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

N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8687831) has the molecular formula C19H31N4O5S+ and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8687831
Molecular FormulaC19H31N4O5S+
Molecular Weight427.55 g/mol
Exact Mass427.20
IUPAC NameN-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCCCCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H30N4O5S/c1-3-4-5-8-16(2)20-19(24)15-21-11-13-22(14-12-21)29(27,28)18-10-7-6-9-17(18)23(25)26/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3,(H,20,24)/p+1/t16-/m1/s1
InChIKeyRWWKTGMHBHPSDL-MRXNPFEDSA-O
XLogP0.57
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
N-[(2S)-butan-2-yl]-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9286849
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8694004
2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-pentylacetamide
CID 8687826
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
1-(2-chloroprop-2-enyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 8687773
2-nitro-N-octan-2-ylbenzenesulfonamide
CID 19684217
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
N-hexan-3-yl-1-(2-nitrophenyl)sulfonylpiperidine-3-carboxamide
CID 143174100

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8687831) is N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CCCCC[C@@H](C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is RWWKTGMHBHPSDL-MRXNPFEDSA-O. The full InChI is InChI=1S/C19H30N4O5S/c1-3-4-5-8-16(2)20-19(24)15-21-11-13-22(14-12-21)29(27,28)18-10-7-6-9-17(18)23(25)26/h6-7,9-10,16H,3-5,8,11-15H2,1-2H3,(H,20,24)/p+1/t16-/m1/s1.
What are the key properties of N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 427.55 g/mol, XLogP of 0.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-heptan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8687831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).