5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

C14H19BrN2O3S — CID 2345899

IUPAC5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NC1=NCCCCC1
InChIInChI=1S/C14H19BrN2O3S/c1-2-20-12-8-7-11(15)10-13(12)21(18,19)17-14-6-4-3-5-9-16-14/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyLDZGOFQKZNKELE-UHFFFAOYSA-N
MW375.29 g/mol
LogP3.10
Rot. Bonds4

About 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (PubChem CID 2345899) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
PubChem CID2345899
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)NC1=NCCCCC1
InChIInChI=1S/C14H19BrN2O3S/c1-2-20-12-8-7-11(15)10-13(12)21(18,19)17-14-6-4-3-5-9-16-14/h7-8,10H,2-6,9H2,1H3,(H,16,17)
InChIKeyLDZGOFQKZNKELE-UHFFFAOYSA-N
XLogP3.10
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
CID 2323687
4-Bromo-1-methoxy-2-[(2-methyl(2-imidazolinyl))sulfonyl]benzene
CID 802857
5-bromo-N-cyclopentyl-2-ethoxybenzenesulfonamide
CID 4789633
8-bromo-3,4-dihydro-2H-5,1lambda6,2-benzoxathiazepine-1,1-dione
CID 66790134
5-bromo-N-[2-(dimethylamino)ethyl]-2-ethoxybenzenesulfonamide
CID 2561925
5-bromo-2-ethoxy-N-methylbenzene-1-sulfonamide
CID 8467981
5-bromo-N-cyclohexyl-2-ethoxy-N-methylbenzenesulfonamide
CID 2428075
[(5-Bromo-2-ethoxyphenyl)sulfonyl](oxolan-2-ylmethyl)amine
CID 16004591
5-bromo-2-ethoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 9209537
5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide
CID 42065839
5-bromo-N-cyclohexyl-2-ethoxybenzenesulfonamide
CID 1290937
5-bromo-2-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 1583571

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide (CID 2345899) is 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)NC1=NCCCCC1.
What is the InChIKey of 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
The InChIKey is LDZGOFQKZNKELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-2-20-12-8-7-11(15)10-13(12)21(18,19)17-14-6-4-3-5-9-16-14/h7-8,10H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide?
5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide has a molecular weight of 375.29 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide is sourced from PubChem (CID 2345899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).