N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide

C20H30N4O6S — CID 138628371

IUPACN-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide
SMILESCC(=O)N[C@H](CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1)CC(C)(C)C=O
InChIInChI=1S/C20H30N4O6S/c1-15-12-22(13-17(21-16(2)26)11-20(3,4)14-25)9-10-23(15)31(29,30)19-8-6-5-7-18(19)24(27)28/h5-8,14-15,17H,9-13H2,1-4H3,(H,21,26)/t15-,17-/m0/s1
InChIKeyJTPUCOBHNBYWOY-RDJZCZTQSA-N
MW454.55 g/mol
LogP1.41
Rot. Bonds9

About N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide

N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide (PubChem CID 138628371) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide
PubChem CID138628371
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC NameN-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide
SMILESCC(=O)N[C@H](CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1)CC(C)(C)C=O
InChIInChI=1S/C20H30N4O6S/c1-15-12-22(13-17(21-16(2)26)11-20(3,4)14-25)9-10-23(15)31(29,30)19-8-6-5-7-18(19)24(27)28/h5-8,14-15,17H,9-13H2,1-4H3,(H,21,26)/t15-,17-/m0/s1
InChIKeyJTPUCOBHNBYWOY-RDJZCZTQSA-N
XLogP1.41
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
CID 138659849
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
methyl 2-[5-(hydroxymethyl)-4-(2-nitrophenyl)sulfonylpiperazin-2-yl]acetate
CID 170562996
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
benzyl (2R)-2-methyl-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 10669747
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126559750

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide?
The IUPAC name of N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide (CID 138628371) is N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide is CC(=O)N[C@H](CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1)CC(C)(C)C=O.
What is the InChIKey of N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide?
The InChIKey is JTPUCOBHNBYWOY-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H30N4O6S/c1-15-12-22(13-17(21-16(2)26)11-20(3,4)14-25)9-10-23(15)31(29,30)19-8-6-5-7-18(19)24(27)28/h5-8,14-15,17H,9-13H2,1-4H3,(H,21,26)/t15-,17-/m0/s1.
What are the key properties of N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide?
N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide has a molecular weight of 454.55 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide is sourced from PubChem (CID 138628371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).