3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide

C11H11BrClFN2O2S — CID 103077609

IUPAC3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C11H11BrClFN2O2S/c1-3-5-16(4-2)19(17,18)8-6-7(13)9(12)11(15)10(8)14/h1,6H,4-5,15H2,2H3
InChIKeyXNEMXUCIENQQGI-UHFFFAOYSA-N
MW369.64 g/mol
LogP2.47
Rot. Bonds4

About 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide

3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide (PubChem CID 103077609) has the molecular formula C11H11BrClFN2O2S and a molecular weight of 369.64 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
PubChem CID103077609
Molecular FormulaC11H11BrClFN2O2S
Molecular Weight369.64 g/mol
Exact Mass367.94
IUPAC Name3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F
InChIInChI=1S/C11H11BrClFN2O2S/c1-3-5-16(4-2)19(17,18)8-6-7(13)9(12)11(15)10(8)14/h1,6H,4-5,15H2,2H3
InChIKeyXNEMXUCIENQQGI-UHFFFAOYSA-N
XLogP2.47
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.64
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
3-amino-4-bromo-5-chloro-2-fluoro-N,N-bis(2-hydroxyethyl)benzenesulfonamide
CID 103077363
3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 103077166
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114626005
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 103077507
2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78970275
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 103077625
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide (CID 103077609) is 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1cc(Cl)c(Br)c(N)c1F.
What is the InChIKey of 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is XNEMXUCIENQQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN2O2S/c1-3-5-16(4-2)19(17,18)8-6-7(13)9(12)11(15)10(8)14/h1,6H,4-5,15H2,2H3.
What are the key properties of 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide?
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 369.64 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 103077609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).