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

C11H13BrClN3O3S — CID 63003202

IUPAC1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCNC(=O)CC2)c1Br
InChIInChI=1S/C11H13BrClN3O3S/c12-11-8(14)5-7(13)6-9(11)20(18,19)16-3-1-10(17)15-2-4-16/h5-6H,1-4,14H2,(H,15,17)
InChIKeyIFSPKJBJKAILAO-UHFFFAOYSA-N
MW382.67 g/mol
LogP1.20
Rot. Bonds2

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

1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 63003202) has the molecular formula C11H13BrClN3O3S and a molecular weight of 382.67 g/mol. Its IUPAC name is 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID63003202
Molecular FormulaC11H13BrClN3O3S
Molecular Weight382.67 g/mol
Exact Mass380.95
IUPAC Name1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCNC(=O)CC2)c1Br
InChIInChI=1S/C11H13BrClN3O3S/c12-11-8(14)5-7(13)6-9(11)20(18,19)16-3-1-10(17)15-2-4-16/h5-6H,1-4,14H2,(H,15,17)
InChIKeyIFSPKJBJKAILAO-UHFFFAOYSA-N
XLogP1.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.67
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Amino-3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63002312
1-(3-Amino-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 103051404
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 103077306
1-(3-Amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-5-one
CID 103077470
4-(3-Amino-4-bromo-5-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-2-one
CID 103077546
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-ethylpropanamide
CID 103077644
2-Bromo-5-chloro-3-pyrrolidin-1-ylsulfonylaniline
CID 55152147
3-amino-2-bromo-5-chloro-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 55152335
3-(Azepan-1-ylsulfonyl)-2-bromo-5-chloroaniline
CID 55152524
4-(3-Amino-2-bromo-5-chlorophenyl)sulfonylpiperazin-2-one
CID 55152526
3-amino-2-bromo-5-chloro-N-propan-2-yl-N-propylbenzenesulfonamide
CID 55153097
3-amino-2-bromo-5-chloro-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 55154040

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one (CID 63003202) is 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one is Nc1cc(Cl)cc(S(=O)(=O)N2CCNC(=O)CC2)c1Br.
What is the InChIKey of 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is IFSPKJBJKAILAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN3O3S/c12-11-8(14)5-7(13)6-9(11)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-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one?
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 382.67 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 63003202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).