2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline

C11H14BrClN2O3S — CID 62987605

IUPAC2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCOCC2)c1Br
InChIInChI=1S/C11H14BrClN2O3S/c12-11-9(14)6-8(13)7-10(11)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2
InChIKeyOMFZHKOGDBUNNG-UHFFFAOYSA-N
MW369.67 g/mol
LogP2.10
Rot. Bonds2

About 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline

2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline (PubChem CID 62987605) has the molecular formula C11H14BrClN2O3S and a molecular weight of 369.67 g/mol. Its IUPAC name is 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
PubChem CID62987605
Molecular FormulaC11H14BrClN2O3S
Molecular Weight369.67 g/mol
Exact Mass367.96
IUPAC Name2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline
SMILESNc1cc(Cl)cc(S(=O)(=O)N2CCCOCC2)c1Br
InChIInChI=1S/C11H14BrClN2O3S/c12-11-9(14)6-8(13)7-10(11)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2
InChIKeyOMFZHKOGDBUNNG-UHFFFAOYSA-N
XLogP2.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.67
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62987073
2-bromo-5-chloro-3-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]aniline
CID 62957756
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperidin-3-ol
CID 55133971
1-(3-amino-2-bromo-5-chlorophenyl)sulfonyl-1,4-diazepan-5-one
CID 63003202
2-bromo-5-chloro-3-(4-propylpiperidin-1-yl)sulfonylaniline
CID 62957606
4-(3-amino-2-bromo-5-chlorophenyl)sulfonylpiperazin-2-one
CID 55152526
3-chloro-4-fluoro-5-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62986370
2-bromo-5-chloro-3-(3-methoxypiperidin-1-yl)sulfonylaniline
CID 102955319
5-chloro-2,4-bis(morpholin-4-ylsulfonyl)aniline
CID 1161043
1-(3-amino-2-bromo-5-chlorophenyl)sulfonylpyrrolidin-3-ol
CID 62956549
2-bromo-5-chloro-3-(3,4,5-trimethylpiperazin-1-yl)sulfonylaniline
CID 114542755
[1-(3-amino-2-bromo-5-chlorophenyl)sulfonylazetidin-3-yl]methanol
CID 107213103

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline?
The IUPAC name of 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline (CID 62987605) is 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline.
What is the SMILES notation for 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline?
The canonical SMILES for 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline is Nc1cc(Cl)cc(S(=O)(=O)N2CCCOCC2)c1Br.
What is the InChIKey of 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline?
The InChIKey is OMFZHKOGDBUNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O3S/c12-11-9(14)6-8(13)7-10(11)19(16,17)15-2-1-4-18-5-3-15/h6-7H,1-5,14H2.
What are the key properties of 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline?
2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline has a molecular weight of 369.67 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-3-(1,4-oxazepan-4-ylsulfonyl)aniline is sourced from PubChem (CID 62987605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).