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

C22H24F3N3O6S — CID 138659740

IUPACmethyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C22H24F3N3O6S/c1-15-14-26(11-12-27(15)35(32,33)20-6-4-3-5-18(20)28(30)31)19(21(29)34-2)13-16-7-9-17(10-8-16)22(23,24)25/h3-10,15,19H,11-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyPQBZJWPRCBDZIY-KXBFYZLASA-N
MW515.51 g/mol
LogP3.09
Rot. Bonds7

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

methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 138659740) has the molecular formula C22H24F3N3O6S and a molecular weight of 515.51 g/mol. Its IUPAC name is methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID138659740
Molecular FormulaC22H24F3N3O6S
Molecular Weight515.51 g/mol
Exact Mass515.13
IUPAC Namemethyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C1
InChIInChI=1S/C22H24F3N3O6S/c1-15-14-26(11-12-27(15)35(32,33)20-6-4-3-5-18(20)28(30)31)19(21(29)34-2)13-16-7-9-17(10-8-16)22(23,24)25/h3-10,15,19H,11-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyPQBZJWPRCBDZIY-KXBFYZLASA-N
XLogP3.09
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 138659740) is methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=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 methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is PQBZJWPRCBDZIY-KXBFYZLASA-N. The full InChI is InChI=1S/C22H24F3N3O6S/c1-15-14-26(11-12-27(15)35(32,33)20-6-4-3-5-18(20)28(30)31)19(21(29)34-2)13-16-7-9-17(10-8-16)22(23,24)25/h3-10,15,19H,11-14H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 515.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 138659740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).