4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate

C35H33F3N6O5S — CID 121377961

IUPAC4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)[O-])CC(CCc2c(F)cccc2NC(=O)C(N=[N+]=N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H33F3N6O5S/c1-22-20-43(35(46)47)21-27(44(22)50(48,49)28-12-3-2-4-13-28)16-17-29-30(38)14-7-15-31(29)40-34(45)33(41-42-39)32(23-8-5-10-25(36)18-23)24-9-6-11-26(37)19-24/h2-15,18-19,22,27,32-33,39H,16-17,20-21H2,1H3,(H-,40,45,46,47)
InChIKeyVYNUZPUFRFFZHQ-UHFFFAOYSA-N
MW706.75 g/mol
LogP4.83
Rot. Bonds11

About 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate

4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate (PubChem CID 121377961) has the molecular formula C35H33F3N6O5S and a molecular weight of 706.75 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate
PubChem CID121377961
Molecular FormulaC35H33F3N6O5S
Molecular Weight706.75 g/mol
Exact Mass706.22
IUPAC Name4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)[O-])CC(CCc2c(F)cccc2NC(=O)C(N=[N+]=N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H33F3N6O5S/c1-22-20-43(35(46)47)21-27(44(22)50(48,49)28-12-3-2-4-13-28)16-17-29-30(38)14-7-15-31(29)40-34(45)33(41-42-39)32(23-8-5-10-25(36)18-23)24-9-6-11-26(37)19-24/h2-15,18-19,22,27,32-33,39H,16-17,20-21H2,1H3,(H-,40,45,46,47)
InChIKeyVYNUZPUFRFFZHQ-UHFFFAOYSA-N
XLogP4.83
TPSA160.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.75
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate?
The IUPAC name of 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate (CID 121377961) is 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate.
What is the SMILES notation for 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate?
The canonical SMILES for 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate is CC1CN(C(=O)[O-])CC(CCc2c(F)cccc2NC(=O)C(N=[N+]=N)C(c2cccc(F)c2)c2cccc(F)c2)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate?
The InChIKey is VYNUZPUFRFFZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O5S/c1-22-20-43(35(46)47)21-27(44(22)50(48,49)28-12-3-2-4-13-28)16-17-29-30(38)14-7-15-31(29)40-34(45)33(41-42-39)32(23-8-5-10-25(36)18-23)24-9-6-11-26(37)19-24/h2-15,18-19,22,27,32-33,39H,16-17,20-21H2,1H3,(H-,40,45,46,47).
What are the key properties of 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate?
4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate has a molecular weight of 706.75 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-3-[2-[2-[[3,3-bis(3-fluorophenyl)-2-(iminoazaniumylideneamino)propanoyl]amino]-6-fluorophenyl]ethyl]-5-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121377961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).