(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide

C19H31N4O5S+ — CID 9493089

IUPAC(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(C)C
InChIInChI=1S/C19H30N4O5S/c1-14(2)22(15(3)4)19(24)16(5)20-10-12-21(13-11-20)29(27,28)18-9-7-6-8-17(18)23(25)26/h6-9,14-16H,10-13H2,1-5H3/p+1/t16-/m0/s1
InChIKeyXOOXFEMBWCJULV-INIZCTEOSA-O
MW427.55 g/mol
LogP0.52
Rot. Bonds7

About (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide

(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide (PubChem CID 9493089) has the molecular formula C19H31N4O5S+ and a molecular weight of 427.55 g/mol. Its IUPAC name is (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
PubChem CID9493089
Molecular FormulaC19H31N4O5S+
Molecular Weight427.55 g/mol
Exact Mass427.20
IUPAC Name(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(C)C
InChIInChI=1S/C19H30N4O5S/c1-14(2)22(15(3)4)19(24)16(5)20-10-12-21(13-11-20)29(27,28)18-9-7-6-8-17(18)23(25)26/h6-9,14-16H,10-13H2,1-5H3/p+1/t16-/m0/s1
InChIKeyXOOXFEMBWCJULV-INIZCTEOSA-O
XLogP0.52
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 50.52
H-Bond Donors ≤ 51
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

(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(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-(2-phenylphenyl)propanamide
CID 2690486
N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
CID 47080498
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2442893
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8553535
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493066
[(1S,2S)-2-methylcyclopropyl]-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496530
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide (CID 9493089) is (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(C)C.
What is the InChIKey of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is XOOXFEMBWCJULV-INIZCTEOSA-O. The full InChI is InChI=1S/C19H30N4O5S/c1-14(2)22(15(3)4)19(24)16(5)20-10-12-21(13-11-20)29(27,28)18-9-7-6-8-17(18)23(25)26/h6-9,14-16H,10-13H2,1-5H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide?
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 427.55 g/mol, XLogP of 0.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 9493089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).