ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate

C41H41FN2O7S — CID 23157541

IUPACethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(Cc2ccc(OC(c3ccccc3)c3ccccc3)c(CC(C)C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C41H41FN2O7S/c1-4-50-40(45)24-21-31-20-22-35(27-36(31)42)43(52(48,49)39-18-12-11-17-37(39)44(46)47)28-30-19-23-38(34(26-30)25-29(2)3)51-41(32-13-7-5-8-14-32)33-15-9-6-10-16-33/h5-20,22-23,26-27,29,41H,4,21,24-25,28H2,1-3H3
InChIKeyVBPXBNVZGOZQGN-UHFFFAOYSA-N
MW724.85 g/mol
LogP8.99
Rot. Bonds16

About ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate

ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate (PubChem CID 23157541) has the molecular formula C41H41FN2O7S and a molecular weight of 724.85 g/mol. Its IUPAC name is ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
PubChem CID23157541
Molecular FormulaC41H41FN2O7S
Molecular Weight724.85 g/mol
Exact Mass724.26
IUPAC Nameethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1ccc(N(Cc2ccc(OC(c3ccccc3)c3ccccc3)c(CC(C)C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C41H41FN2O7S/c1-4-50-40(45)24-21-31-20-22-35(27-36(31)42)43(52(48,49)39-18-12-11-17-37(39)44(46)47)28-30-19-23-38(34(26-30)25-29(2)3)51-41(32-13-7-5-8-14-32)33-15-9-6-10-16-33/h5-20,22-23,26-27,29,41H,4,21,24-25,28H2,1-3H3
InChIKeyVBPXBNVZGOZQGN-UHFFFAOYSA-N
XLogP8.99
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.85
LogP ≤ 58.99
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'}

Analyze ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate (CID 23157541) is ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(N(Cc2ccc(OC(c3ccccc3)c3ccccc3)c(CC(C)C)c2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1F.
What is the InChIKey of ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
The InChIKey is VBPXBNVZGOZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN2O7S/c1-4-50-40(45)24-21-31-20-22-35(27-36(31)42)43(52(48,49)39-18-12-11-17-37(39)44(46)47)28-30-19-23-38(34(26-30)25-29(2)3)51-41(32-13-7-5-8-14-32)33-15-9-6-10-16-33/h5-20,22-23,26-27,29,41H,4,21,24-25,28H2,1-3H3.
What are the key properties of ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate?
ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate has a molecular weight of 724.85 g/mol, XLogP of 8.99, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[4-benzhydryloxy-3-(2-methylpropyl)phenyl]methyl-(2-nitrophenyl)sulfonylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 23157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).