1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one

C11H13ClFN3O3S — CID 63002312

IUPAC1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C11H13ClFN3O3S/c12-8-5-7(14)6-9(11(8)13)20(18,19)16-3-1-10(17)15-2-4-16/h5-6H,1-4,14H2,(H,15,17)
InChIKeyVJBYVISUORVTSK-UHFFFAOYSA-N
MW321.76 g/mol
LogP0.57
Rot. Bonds2

About 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one

1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 63002312) has the molecular formula C11H13ClFN3O3S and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID63002312
Molecular FormulaC11H13ClFN3O3S
Molecular Weight321.76 g/mol
Exact Mass321.04
IUPAC Name1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1cc(Cl)c(F)c(S(=O)(=O)N2CCNC(=O)CC2)c1
InChIInChI=1S/C11H13ClFN3O3S/c12-8-5-7(14)6-9(11(8)13)20(18,19)16-3-1-10(17)15-2-4-16/h5-6H,1-4,14H2,(H,15,17)
InChIKeyVJBYVISUORVTSK-UHFFFAOYSA-N
XLogP0.57
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 50.57
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-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one (CID 63002312) is 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one is Nc1cc(Cl)c(F)c(S(=O)(=O)N2CCNC(=O)CC2)c1.
What is the InChIKey of 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is VJBYVISUORVTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN3O3S/c12-8-5-7(14)6-9(11(8)13)20(18,19)16-3-1-10(17)15-2-4-16/h5-6H,1-4,14H2,(H,15,17).
What are the key properties of 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 321.76 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 63002312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).