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

C12H11BrClFN2O2S2 — CID 103077441

IUPAC3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)s1
InChIInChI=1S/C12H11BrClFN2O2S2/c1-6-2-3-7(20-6)5-17-21(18,19)9-4-8(14)10(13)12(16)11(9)15/h2-4,17H,5,16H2,1H3
InChIKeyRFRIHRQJVCKKDT-UHFFFAOYSA-N
MW413.72 g/mol
LogP3.67
Rot. Bonds4

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

3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide (PubChem CID 103077441) has the molecular formula C12H11BrClFN2O2S2 and a molecular weight of 413.72 g/mol. Its IUPAC name is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
PubChem CID103077441
Molecular FormulaC12H11BrClFN2O2S2
Molecular Weight413.72 g/mol
Exact Mass411.91
IUPAC Name3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
SMILESCc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)s1
InChIInChI=1S/C12H11BrClFN2O2S2/c1-6-2-3-7(20-6)5-17-21(18,19)9-4-8(14)10(13)12(16)11(9)15/h2-4,17H,5,16H2,1H3
InChIKeyRFRIHRQJVCKKDT-UHFFFAOYSA-N
XLogP3.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.72
LogP ≤ 53.67
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-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-1,2,4-oxadiazol-3-yl)methyl]benzenesulfonamide
CID 106391937
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
2-amino-5-chloro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 55029578
3-amino-4-bromo-5-chloro-N-(2-ethoxy-2-methylpropyl)-2-fluorobenzenesulfonamide
CID 103077770
2,5-dibromo-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide
CID 47319256
methyl 2-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]acetate
CID 103077167
3-amino-4-bromo-5-chloro-2-fluoro-N-hexylbenzenesulfonamide
CID 103077353
3-amino-4-bromo-5-chloro-2-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 103077173
3-[(3-amino-4-bromo-5-chloro-2-fluorophenyl)sulfonylamino]-2-hydroxypropanamide
CID 106164884

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide (CID 103077441) is 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide is Cc1ccc(CNS(=O)(=O)c2cc(Cl)c(Br)c(N)c2F)s1.
What is the InChIKey of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide?
The InChIKey is RFRIHRQJVCKKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2O2S2/c1-6-2-3-7(20-6)5-17-21(18,19)9-4-8(14)10(13)12(16)11(9)15/h2-4,17H,5,16H2,1H3.
What are the key properties of 3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide?
3-amino-4-bromo-5-chloro-2-fluoro-N-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide has a molecular weight of 413.72 g/mol, XLogP of 3.67, 4 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-[(5-methylthiophen-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103077441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).