1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one

C11H14FN3O3S — CID 63004444

IUPAC1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H14FN3O3S/c12-8-1-2-10(9(13)7-8)19(17,18)15-5-3-11(16)14-4-6-15/h1-2,7H,3-6,13H2,(H,14,16)
InChIKeySSBFZHMQMLNCGP-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.08
Rot. Bonds2

About 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one

1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 63004444) has the molecular formula C11H14FN3O3S and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID63004444
Molecular FormulaC11H14FN3O3S
Molecular Weight287.32 g/mol
Exact Mass287.07
IUPAC Name1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C11H14FN3O3S/c12-8-1-2-10(9(13)7-8)19(17,18)15-5-3-11(16)14-4-6-15/h1-2,7H,3-6,13H2,(H,14,16)
InChIKeySSBFZHMQMLNCGP-UHFFFAOYSA-N
XLogP-0.08
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one (CID 63004444) is 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one is Nc1cc(F)ccc1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is SSBFZHMQMLNCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O3S/c12-8-1-2-10(9(13)7-8)19(17,18)15-5-3-11(16)14-4-6-15/h1-2,7H,3-6,13H2,(H,14,16).
What are the key properties of 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 287.32 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-fluorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 63004444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).