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

C11H12BrClFN3O3S — CID 103077546

IUPAC4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one
SMILESNc1c(F)c(S(=O)(=O)N2CCCNC(=O)C2)cc(Cl)c1Br
InChIInChI=1S/C11H12BrClFN3O3S/c12-9-6(13)4-7(10(14)11(9)15)21(19,20)17-3-1-2-16-8(18)5-17/h4H,1-3,5,15H2,(H,16,18)
InChIKeySEVFKGIUJSHNFM-UHFFFAOYSA-N
MW400.66 g/mol
LogP1.33
Rot. Bonds2

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

4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one (PubChem CID 103077546) has the molecular formula C11H12BrClFN3O3S and a molecular weight of 400.66 g/mol. Its IUPAC name is 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one
PubChem CID103077546
Molecular FormulaC11H12BrClFN3O3S
Molecular Weight400.66 g/mol
Exact Mass398.95
IUPAC Name4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one
SMILESNc1c(F)c(S(=O)(=O)N2CCCNC(=O)C2)cc(Cl)c1Br
InChIInChI=1S/C11H12BrClFN3O3S/c12-9-6(13)4-7(10(14)11(9)15)21(19,20)17-3-1-2-16-8(18)5-17/h4H,1-3,5,15H2,(H,16,18)
InChIKeySEVFKGIUJSHNFM-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one (CID 103077546) is 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one is Nc1c(F)c(S(=O)(=O)N2CCCNC(=O)C2)cc(Cl)c1Br.
What is the InChIKey of 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
The InChIKey is SEVFKGIUJSHNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFN3O3S/c12-9-6(13)4-7(10(14)11(9)15)21(19,20)17-3-1-2-16-8(18)5-17/h4H,1-3,5,15H2,(H,16,18).
What are the key properties of 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one?
4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-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 4-(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 103077546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).