methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

C22H26FN3O6S — CID 126560510

IUPACmethyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1F)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C22H26FN3O6S/c1-15-8-9-17(18(23)12-15)13-20(22(27)32-3)24-10-11-25(16(2)14-24)33(30,31)21-7-5-4-6-19(21)26(28)29/h4-9,12,16,20H,10-11,13-14H2,1-3H3/t16-,20-/m0/s1
InChIKeyUATZBJJNRHUTDR-JXFKEZNVSA-N
MW479.53 g/mol
LogP2.52
Rot. Bonds7

About methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate

methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (PubChem CID 126560510) has the molecular formula C22H26FN3O6S and a molecular weight of 479.53 g/mol. Its IUPAC name is methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
PubChem CID126560510
Molecular FormulaC22H26FN3O6S
Molecular Weight479.53 g/mol
Exact Mass479.15
IUPAC Namemethyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C)cc1F)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C22H26FN3O6S/c1-15-8-9-17(18(23)12-15)13-20(22(27)32-3)24-10-11-25(16(2)14-24)33(30,31)21-7-5-4-6-19(21)26(28)29/h4-9,12,16,20H,10-11,13-14H2,1-3H3/t16-,20-/m0/s1
InChIKeyUATZBJJNRHUTDR-JXFKEZNVSA-N
XLogP2.52
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 134583875
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
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)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 138659847
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)butanoate
CID 138659849
tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
CID 126559753
tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660170
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate (CID 126560510) is methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is COC(=O)[C@H](Cc1ccc(C)cc1F)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1.
What is the InChIKey of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
The InChIKey is UATZBJJNRHUTDR-JXFKEZNVSA-N. The full InChI is InChI=1S/C22H26FN3O6S/c1-15-8-9-17(18(23)12-15)13-20(22(27)32-3)24-10-11-25(16(2)14-24)33(30,31)21-7-5-4-6-19(21)26(28)29/h4-9,12,16,20H,10-11,13-14H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate?
methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate has a molecular weight of 479.53 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate is sourced from PubChem (CID 126560510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).