1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine

C25H35F3N3O6PS3 — CID 158885218

IUPAC1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine
SMILESCCOP(C)(=O)CN1CCN(CC(CSc2ccccc2)Cc2ccc(NS(=O)O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H35F3N3O6PS3/c1-3-37-38(2,32)19-31-13-11-30(12-14-31)17-20(18-39-23-7-5-4-6-8-23)15-21-9-10-22(29-40(33)34)16-24(21)41(35,36)25(26,27)28/h4-10,16,20,29H,3,11-15,17-19H2,1-2H3,(H,33,34)
InChIKeyZSMKEPNRZHPVLU-UHFFFAOYSA-N
MW657.74 g/mol
LogP5.00
Rot. Bonds14

About 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine

1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine (PubChem CID 158885218) has the molecular formula C25H35F3N3O6PS3 and a molecular weight of 657.74 g/mol. Its IUPAC name is 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine.

Molecular Properties

Compound Name1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine
PubChem CID158885218
Molecular FormulaC25H35F3N3O6PS3
Molecular Weight657.74 g/mol
Exact Mass657.14
IUPAC Name1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine
SMILESCCOP(C)(=O)CN1CCN(CC(CSc2ccccc2)Cc2ccc(NS(=O)O)cc2S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C25H35F3N3O6PS3/c1-3-37-38(2,32)19-31-13-11-30(12-14-31)17-20(18-39-23-7-5-4-6-8-23)15-21-9-10-22(29-40(33)34)16-24(21)41(35,36)25(26,27)28/h4-10,16,20,29H,3,11-15,17-19H2,1-2H3,(H,33,34)
InChIKeyZSMKEPNRZHPVLU-UHFFFAOYSA-N
XLogP5.00
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine?
The IUPAC name of 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine (CID 158885218) is 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine.
What is the SMILES notation for 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine?
The canonical SMILES for 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine is CCOP(C)(=O)CN1CCN(CC(CSc2ccccc2)Cc2ccc(NS(=O)O)cc2S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine?
The InChIKey is ZSMKEPNRZHPVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N3O6PS3/c1-3-37-38(2,32)19-31-13-11-30(12-14-31)17-20(18-39-23-7-5-4-6-8-23)15-21-9-10-22(29-40(33)34)16-24(21)41(35,36)25(26,27)28/h4-10,16,20,29H,3,11-15,17-19H2,1-2H3,(H,33,34).
What are the key properties of 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine?
1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine has a molecular weight of 657.74 g/mol, XLogP of 5.00, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[ethoxy(methyl)phosphoryl]methyl]-4-[2-(phenylsulfanylmethyl)-3-[4-(sulfinoamino)-2-(trifluoromethylsulfonyl)phenyl]propyl]piperazine is sourced from PubChem (CID 158885218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).