3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide

C10H9BrClFN4O3S — CID 106391937

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)no1
InChIInChI=1S/C10H9BrClFN4O3S/c1-4-16-7(17-20-4)3-15-21(18,19)6-2-5(12)8(11)10(14)9(6)13/h2,15H,3,14H2,1H3
InChIKeySMICHJDYMZTXOY-UHFFFAOYSA-N
MW399.63 g/mol
LogP1.99
Rot. Bonds4

About 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide

3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide (PubChem CID 106391937) has the molecular formula C10H9BrClFN4O3S and a molecular weight of 399.63 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
PubChem CID106391937
Molecular FormulaC10H9BrClFN4O3S
Molecular Weight399.63 g/mol
Exact Mass397.93
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)no1
InChIInChI=1S/C10H9BrClFN4O3S/c1-4-16-7(17-20-4)3-15-21(18,19)6-2-5(12)8(11)10(14)9(6)13/h2,15H,3,14H2,1H3
InChIKeySMICHJDYMZTXOY-UHFFFAOYSA-N
XLogP1.99
TPSA111.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.63
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-2-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 103077431
3-amino-2,4-dichloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391987
3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 103077389
3-amino-4-bromo-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 103077173
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 103077441
2-amino-4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391941
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
2-bromo-5-(hydroxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-3-sulfonamide
CID 106410367
3-amino-4-bromo-5-chloro-N-[4-(dimethylamino)butyl]-2-fluorobenzenesulfonamide
CID 103077439
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
3-amino-2,4-difluoro-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413593
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide (CID 106391937) is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)no1.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
The InChIKey is SMICHJDYMZTXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFN4O3S/c1-4-16-7(17-20-4)3-15-21(18,19)6-2-5(12)8(11)10(14)9(6)13/h2,15H,3,14H2,1H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide has a molecular weight of 399.63 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106391937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).