dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate

C32H30ClF2N2O8PS — CID 118222090

IUPACdibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)c1
InChIInChI=1S/C32H30ClF2N2O8PS/c33-28-18-26(12-14-29(28)34)36-32(38)25-11-13-30(35)31(17-25)47(40,41)37-15-16-42-22-27(19-37)45-46(39,43-20-23-7-3-1-4-8-23)44-21-24-9-5-2-6-10-24/h1-14,17-18,27H,15-16,19-22H2,(H,36,38)
InChIKeyTXARZDMVOADYLT-UHFFFAOYSA-N
MW707.09 g/mol
LogP6.82
Rot. Bonds12

About dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate

dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate (PubChem CID 118222090) has the molecular formula C32H30ClF2N2O8PS and a molecular weight of 707.09 g/mol. Its IUPAC name is dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate.

Molecular Properties

Compound Namedibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate
PubChem CID118222090
Molecular FormulaC32H30ClF2N2O8PS
Molecular Weight707.09 g/mol
Exact Mass706.11
IUPAC Namedibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)c1
InChIInChI=1S/C32H30ClF2N2O8PS/c33-28-18-26(12-14-29(28)34)36-32(38)25-11-13-30(35)31(17-25)47(40,41)37-15-16-42-22-27(19-37)45-46(39,43-20-23-7-3-1-4-8-23)44-21-24-9-5-2-6-10-24/h1-14,17-18,27H,15-16,19-22H2,(H,36,38)
InChIKeyTXARZDMVOADYLT-UHFFFAOYSA-N
XLogP6.82
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate
CID 118222087
N-(3-chloro-4-fluorophenyl)-3-[(3S,6R)-3,6-dihydroxyazepan-1-yl]sulfonyl-4-fluorobenzamide;dibenzyl [(3S,6R)-1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-6-hydroxyazepan-3-yl] phosphate
CID 161484375
4-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(5-hydroxy-3-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230009
[1-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonylazepan-3-yl] acetate
CID 118232875
4-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 18158878
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(3-hydroxy-4-methoxyazepan-1-yl)sulfonylbenzamide
CID 118229981
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(4-hydroxy-5-methoxyazepan-1-yl)sulfonylbenzamide
CID 118230015
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55489167
4-fluoro-3-morpholin-4-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
4-fluoro-N-(4-phenoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92647831
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-4-propylbenzamide
CID 47718513

Frequently Asked Questions

What is the IUPAC name of dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate?
The IUPAC name of dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate (CID 118222090) is dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate.
What is the SMILES notation for dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate?
The canonical SMILES for dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(OP(=O)(OCc3ccccc3)OCc3ccccc3)C2)c1.
What is the InChIKey of dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate?
The InChIKey is TXARZDMVOADYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N2O8PS/c33-28-18-26(12-14-29(28)34)36-32(38)25-11-13-30(35)31(17-25)47(40,41)37-15-16-42-22-27(19-37)45-46(39,43-20-23-7-3-1-4-8-23)44-21-24-9-5-2-6-10-24/h1-14,17-18,27H,15-16,19-22H2,(H,36,38).
What are the key properties of dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate?
dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate has a molecular weight of 707.09 g/mol, XLogP of 6.82, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate is sourced from PubChem (CID 118222090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).