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

C10H13BrClFN2O3S2 — CID 103077682

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F)S(C)=O
InChIInChI=1S/C10H13BrClFN2O3S2/c1-5(19(2)16)4-15-20(17,18)7-3-6(12)8(11)10(14)9(7)13/h3,5,15H,4,14H2,1-2H3
InChIKeyMGJUCTIIQXJUGC-UHFFFAOYSA-N
MW407.71 g/mol
LogP1.87
Rot. Bonds5

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

3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide (PubChem CID 103077682) has the molecular formula C10H13BrClFN2O3S2 and a molecular weight of 407.71 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
PubChem CID103077682
Molecular FormulaC10H13BrClFN2O3S2
Molecular Weight407.71 g/mol
Exact Mass405.92
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F)S(C)=O
InChIInChI=1S/C10H13BrClFN2O3S2/c1-5(19(2)16)4-15-20(17,18)7-3-6(12)8(11)10(14)9(7)13/h3,5,15H,4,14H2,1-2H3
InChIKeyMGJUCTIIQXJUGC-UHFFFAOYSA-N
XLogP1.87
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.71
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164884
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-N-propan-2-ylacetamide
CID 103077298
3-amino-4-bromo-5-chloro-2-fluoro-N-[2-(2-methylpropoxy)ethyl]benzenesulfonamide
CID 103077740
3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
CID 103077439
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
3-amino-4-bromo-N-but-3-en-2-yl-5-chloro-2-fluorobenzenesulfonamide
CID 103077680
2-amino-5-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 113483973
2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanamide
CID 103077289
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]propanoate
CID 103077410

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide (CID 103077682) is 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide is CC(CNS(=O)(=O)c1cc(Cl)c(Br)c(N)c1F)S(C)=O.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide?
The InChIKey is MGJUCTIIQXJUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClFN2O3S2/c1-5(19(2)16)4-15-20(17,18)7-3-6(12)8(11)10(14)9(7)13/h3,5,15H,4,14H2,1-2H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide has a molecular weight of 407.71 g/mol, XLogP of 1.87, 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-methylsulfinylpropyl)benzenesulfonamide is sourced from PubChem (CID 103077682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).