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

C11H10BrClFN3O2S2 — CID 103077389

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)cs1
InChIInChI=1S/C11H10BrClFN3O2S2/c1-5-17-6(4-20-5)3-16-21(18,19)8-2-7(13)9(12)11(15)10(8)14/h2,4,16H,3,15H2,1H3
InChIKeyZXLFLDFXKCDHEC-UHFFFAOYSA-N
MW414.71 g/mol
LogP3.07
Rot. Bonds4

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

3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 103077389) has the molecular formula C11H10BrClFN3O2S2 and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID103077389
Molecular FormulaC11H10BrClFN3O2S2
Molecular Weight414.71 g/mol
Exact Mass412.91
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)cs1
InChIInChI=1S/C11H10BrClFN3O2S2/c1-5-17-6(4-20-5)3-16-21(18,19)8-2-7(13)9(12)11(15)10(8)14/h2,4,16H,3,15H2,1H3
InChIKeyZXLFLDFXKCDHEC-UHFFFAOYSA-N
XLogP3.07
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 103077441
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391937
5-amino-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61282243
3-amino-4-bromo-5-chloro-2-fluoro-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzenesulfonamide
CID 103077431
3-amino-4-bromo-N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-fluorobenzenesulfonamide
CID 103077587
3-amino-4-bromo-5-chloro-N-(2,2-dimethylpropyl)-2-fluorobenzenesulfonamide
CID 103077381
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
2,4,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3238536
5-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 61282417
2-bromo-4,6-difluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 61066905
3-amino-4-bromo-5-chloro-2-fluoro-N-(2-methylsulfinylpropyl)benzenesulfonamide
CID 103077682
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 103077389) is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)cs1.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is ZXLFLDFXKCDHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClFN3O2S2/c1-5-17-6(4-20-5)3-16-21(18,19)8-2-7(13)9(12)11(15)10(8)14/h2,4,16H,3,15H2,1H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 414.71 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103077389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).