(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one

C22H24F3N3O5S — CID 126559217

IUPAC(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C22H24F3N3O5S/c1-15-14-26(20(16(2)29)13-17-7-9-18(10-8-17)22(23,24)25)11-12-27(15)34(32,33)21-6-4-3-5-19(21)28(30)31/h3-10,15,20H,11-14H2,1-2H3/t15-,20-/m0/s1
InChIKeyDMWLNJLMHYAHJE-YWZLYKJASA-N
MW499.51 g/mol
LogP3.51
Rot. Bonds7

About (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one

(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 126559217) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
PubChem CID126559217
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C22H24F3N3O5S/c1-15-14-26(20(16(2)29)13-17-7-9-18(10-8-17)22(23,24)25)11-12-27(15)34(32,33)21-6-4-3-5-19(21)28(30)31/h3-10,15,20H,11-14H2,1-2H3/t15-,20-/m0/s1
InChIKeyDMWLNJLMHYAHJE-YWZLYKJASA-N
XLogP3.51
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
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

tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
tert-butyl N-[2-[(2S)-4-[(2S)-1-naphthalen-2-yl-3-oxobutan-2-yl]-1-(2-nitrophenyl)sulfonylpiperazin-2-yl]ethyl]carbamate
CID 160609957
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560510
tert-butyl (2S)-3-(2-fluoro-4,6-dimethylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126559750
tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
CID 126559753
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]propanoate
CID 126559762
tert-butyl (2S)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 138659847
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
N-[(2S)-4,4-dimethyl-1-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-5-oxopentan-2-yl]acetamide
CID 138628371
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
CID 138659849
tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660170

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one (CID 126559217) is (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one is CC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1.
What is the InChIKey of (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is DMWLNJLMHYAHJE-YWZLYKJASA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-15-14-26(20(16(2)29)13-17-7-9-18(10-8-17)22(23,24)25)11-12-27(15)34(32,33)21-6-4-3-5-19(21)28(30)31/h3-10,15,20H,11-14H2,1-2H3/t15-,20-/m0/s1.
What are the key properties of (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one?
(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 499.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 126559217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).