3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide

C9H11BrClFN2O3S — CID 103077150

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C9H11BrClFN2O3S/c1-17-3-2-14-18(15,16)6-4-5(11)7(10)9(13)8(6)12/h4,14H,2-3,13H2,1H3
InChIKeySQVIGJXQFHUODA-UHFFFAOYSA-N
MW361.62 g/mol
LogP1.75
Rot. Bonds5

About 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 103077150) has the molecular formula C9H11BrClFN2O3S and a molecular weight of 361.62 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID103077150
Molecular FormulaC9H11BrClFN2O3S
Molecular Weight361.62 g/mol
Exact Mass359.93
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C9H11BrClFN2O3S/c1-17-3-2-14-18(15,16)6-4-5(11)7(10)9(13)8(6)12/h4,14H,2-3,13H2,1H3
InChIKeySQVIGJXQFHUODA-UHFFFAOYSA-N
XLogP1.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.62
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide (CID 103077150) is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is SQVIGJXQFHUODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClFN2O3S/c1-17-3-2-14-18(15,16)6-4-5(11)7(10)9(13)8(6)12/h4,14H,2-3,13H2,1H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 361.62 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 103077150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).