(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C17H26N4O5S — CID 9493066

IUPAC(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC(C)(C)C)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O5S/c1-13(16(22)18-17(2,3)4)19-9-11-20(12-10-19)27(25,26)15-8-6-5-7-14(15)21(23)24/h5-8,13H,9-12H2,1-4H3,(H,18,22)/t13-/m1/s1
InChIKeyNTXWUEIVGPIHIH-CYBMUJFWSA-N
MW398.49 g/mol
LogP1.20
Rot. Bonds5

About (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 9493066) has the molecular formula C17H26N4O5S and a molecular weight of 398.49 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID9493066
Molecular FormulaC17H26N4O5S
Molecular Weight398.49 g/mol
Exact Mass398.16
IUPAC Name(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESC[C@H](C(=O)NC(C)(C)C)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O5S/c1-13(16(22)18-17(2,3)4)19-9-11-20(12-10-19)27(25,26)15-8-6-5-7-14(15)21(23)24/h5-8,13H,9-12H2,1-4H3,(H,18,22)/t13-/m1/s1
InChIKeyNTXWUEIVGPIHIH-CYBMUJFWSA-N
XLogP1.20
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512449
N-(2,3-dichlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55351358
N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801273
N,N,3-trimethyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]butanamide
CID 47080498
2-(methylamino)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678729
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8512444
2-methylsulfanyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55684629
(2S)-N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 2655908
N-(4-methylphenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 71903463
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
2-methyl-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylpropan-1-one
CID 43007480

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 9493066) is (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is C[C@H](C(=O)NC(C)(C)C)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is NTXWUEIVGPIHIH-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26N4O5S/c1-13(16(22)18-17(2,3)4)19-9-11-20(12-10-19)27(25,26)15-8-6-5-7-14(15)21(23)24/h5-8,13H,9-12H2,1-4H3,(H,18,22)/t13-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
(2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 398.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 9493066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).