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

C18H18ClF2N2O8PS — CID 118222087

IUPAC[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(OP(=O)(O)O)C2)c1
InChIInChI=1S/C18H18ClF2N2O8PS/c19-14-8-12(2-4-15(14)20)22-18(24)11-1-3-16(21)17(7-11)33(28,29)23-5-6-30-10-13(9-23)31-32(25,26)27/h1-4,7-8,13H,5-6,9-10H2,(H,22,24)(H2,25,26,27)
InChIKeyZYZKANMCVHNQFQ-UHFFFAOYSA-N
MW526.84 g/mol
LogP2.37
Rot. Bonds6

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

[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate (PubChem CID 118222087) has the molecular formula C18H18ClF2N2O8PS and a molecular weight of 526.84 g/mol. Its IUPAC name is [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate
PubChem CID118222087
Molecular FormulaC18H18ClF2N2O8PS
Molecular Weight526.84 g/mol
Exact Mass526.02
IUPAC Name[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate
SMILESO=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(OP(=O)(O)O)C2)c1
InChIInChI=1S/C18H18ClF2N2O8PS/c19-14-8-12(2-4-15(14)20)22-18(24)11-1-3-16(21)17(7-11)33(28,29)23-5-6-30-10-13(9-23)31-32(25,26)27/h1-4,7-8,13H,5-6,9-10H2,(H,22,24)(H2,25,26,27)
InChIKeyZYZKANMCVHNQFQ-UHFFFAOYSA-N
XLogP2.37
TPSA142.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.84
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] phosphate
CID 118222090
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-fluoro-3-morpholin-4-ylsulfonyl-N-naphthalen-2-ylbenzamide
CID 3900214
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-(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-[4-(trifluoromethyl)phenyl]benzamide
CID 2684216
N-[3-chloro-4-(3-oxopiperazin-1-yl)phenyl]-4-fluoro-3-morpholin-4-ylsulfonylbenzamide
CID 55661892
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
N-(3-chloro-4-fluorophenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2083342
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-4-hydroxyazocan-1-yl)sulfonyl-4-fluorobenzamide
CID 122547366

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate?
The IUPAC name of [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate (CID 118222087) is [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate.
What is the SMILES notation for [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate?
The canonical SMILES for [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate is O=C(Nc1ccc(F)c(Cl)c1)c1ccc(F)c(S(=O)(=O)N2CCOCC(OP(=O)(O)O)C2)c1.
What is the InChIKey of [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate?
The InChIKey is ZYZKANMCVHNQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2N2O8PS/c19-14-8-12(2-4-15(14)20)22-18(24)11-1-3-16(21)17(7-11)33(28,29)23-5-6-30-10-13(9-23)31-32(25,26)27/h1-4,7-8,13H,5-6,9-10H2,(H,22,24)(H2,25,26,27).
What are the key properties of [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate?
[4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate has a molecular weight of 526.84 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3-chloro-4-fluorophenyl)carbamoyl]-2-fluorophenyl]sulfonyl-1,4-oxazepan-6-yl] dihydrogen phosphate is sourced from PubChem (CID 118222087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).