tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate

C24H28F3N3O6S — CID 138659846

IUPACtert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate
SMILESC[C@H]1CN([C@@H](Cc2c(F)cc(F)cc2F)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H28F3N3O6S/c1-15-14-28(9-10-29(15)37(34,35)22-8-6-5-7-20(22)30(32)33)21(23(31)36-24(2,3)4)13-17-18(26)11-16(25)12-19(17)27/h5-8,11-12,15,21H,9-10,13-14H2,1-4H3/t15-,21-/m0/s1
InChIKeyYDFLYWFTDAUXQX-BTYIYWSLSA-N
MW543.56 g/mol
LogP3.66
Rot. Bonds7

About tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate

tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate (PubChem CID 138659846) has the molecular formula C24H28F3N3O6S and a molecular weight of 543.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate
PubChem CID138659846
Molecular FormulaC24H28F3N3O6S
Molecular Weight543.56 g/mol
Exact Mass543.17
IUPAC Nametert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate
SMILESC[C@H]1CN([C@@H](Cc2c(F)cc(F)cc2F)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H28F3N3O6S/c1-15-14-28(9-10-29(15)37(34,35)22-8-6-5-7-20(22)30(32)33)21(23(31)36-24(2,3)4)13-17-18(26)11-16(25)12-19(17)27/h5-8,11-12,15,21H,9-10,13-14H2,1-4H3/t15-,21-/m0/s1
InChIKeyYDFLYWFTDAUXQX-BTYIYWSLSA-N
XLogP3.66
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 53.66
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 tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate (CID 138659846) is tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate is C[C@H]1CN([C@@H](Cc2c(F)cc(F)cc2F)C(=O)OC(C)(C)C)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate?
The InChIKey is YDFLYWFTDAUXQX-BTYIYWSLSA-N. The full InChI is InChI=1S/C24H28F3N3O6S/c1-15-14-28(9-10-29(15)37(34,35)22-8-6-5-7-20(22)30(32)33)21(23(31)36-24(2,3)4)13-17-18(26)11-16(25)12-19(17)27/h5-8,11-12,15,21H,9-10,13-14H2,1-4H3/t15-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate?
tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate has a molecular weight of 543.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3S)-3-methyl-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,4,6-trifluorophenyl)propanoate is sourced from PubChem (CID 138659846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).