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

C21H24FN3O6S — CID 134583875

IUPAC(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)c(F)c1
InChIInChI=1S/C21H24FN3O6S/c1-14-7-8-16(17(22)11-14)12-19(21(26)27)23-9-10-24(15(2)13-23)32(30,31)20-6-4-3-5-18(20)25(28)29/h3-8,11,15,19H,9-10,12-13H2,1-2H3,(H,26,27)/t15-,19-/m0/s1
InChIKeyIIGOTLRUSGVIEC-KXBFYZLASA-N
MW465.50 g/mol
LogP2.43
Rot. Bonds7

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

(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 134583875) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID134583875
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Name(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)c(F)c1
InChIInChI=1S/C21H24FN3O6S/c1-14-7-8-16(17(22)11-14)12-19(21(26)27)23-9-10-24(15(2)13-23)32(30,31)20-6-4-3-5-18(20)25(28)29/h3-8,11,15,19H,9-10,12-13H2,1-2H3,(H,26,27)/t15-,19-/m0/s1
InChIKeyIIGOTLRUSGVIEC-KXBFYZLASA-N
XLogP2.43
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 52.43
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

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)-3-(6-methyl-2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 138659847
(3S)-3-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 126559217
methyl (2S)-3-(1H-indol-3-yl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoate
CID 126560515
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-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 138660279
2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]butanoic acid
CID 175172729
tert-butyl (2S)-2-[(3S,5S)-3,5-dimethyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(4-methylphenyl)propanoate
CID 126559753
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
CID 138685549

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid (CID 134583875) is (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])[C@@H](C)C2)c(F)c1.
What is the InChIKey of (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is IIGOTLRUSGVIEC-KXBFYZLASA-N. The full InChI is InChI=1S/C21H24FN3O6S/c1-14-7-8-16(17(22)11-14)12-19(21(26)27)23-9-10-24(15(2)13-23)32(30,31)20-6-4-3-5-18(20)25(28)29/h3-8,11,15,19H,9-10,12-13H2,1-2H3,(H,26,27)/t15-,19-/m0/s1.
What are the key properties of (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid?
(2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 465.50 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-fluoro-4-methylphenyl)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 134583875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).