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

C11H12BrClFN3O3S — CID 103077470

IUPAC1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1c(F)c(S(=O)(=O)N2CCNC(=O)CC2)cc(Cl)c1Br
InChIInChI=1S/C11H12BrClFN3O3S/c12-9-6(13)5-7(10(14)11(9)15)21(19,20)17-3-1-8(18)16-2-4-17/h5H,1-4,15H2,(H,16,18)
InChIKeyJXBKEVKUKPTUJB-UHFFFAOYSA-N
MW400.66 g/mol
LogP1.33
Rot. Bonds2

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

1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 103077470) has the molecular formula C11H12BrClFN3O3S and a molecular weight of 400.66 g/mol. Its IUPAC name is 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID103077470
Molecular FormulaC11H12BrClFN3O3S
Molecular Weight400.66 g/mol
Exact Mass398.95
IUPAC Name1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1c(F)c(S(=O)(=O)N2CCNC(=O)CC2)cc(Cl)c1Br
InChIInChI=1S/C11H12BrClFN3O3S/c12-9-6(13)5-7(10(14)11(9)15)21(19,20)17-3-1-8(18)16-2-4-17/h5H,1-4,15H2,(H,16,18)
InChIKeyJXBKEVKUKPTUJB-UHFFFAOYSA-N
XLogP1.33
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one 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 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one (CID 103077470) is 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one is Nc1c(F)c(S(=O)(=O)N2CCNC(=O)CC2)cc(Cl)c1Br.
What is the InChIKey of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is JXBKEVKUKPTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFN3O3S/c12-9-6(13)5-7(10(14)11(9)15)21(19,20)17-3-1-8(18)16-2-4-17/h5H,1-4,15H2,(H,16,18).
What are the key properties of 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 400.66 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 103077470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).