3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide

C13H14BrFN2O2S2 — CID 106035121

IUPAC3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCc2ccc(Br)s2)cc1F
InChIInChI=1S/C13H14BrFN2O2S2/c1-8-11(15)6-10(7-12(8)16)21(18,19)17-5-4-9-2-3-13(14)20-9/h2-3,6-7,17H,4-5,16H2,1H3
InChIKeyAMCCNEWWSVFDJV-UHFFFAOYSA-N
MW393.30 g/mol
LogP3.06
Rot. Bonds5

About 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide

3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide (PubChem CID 106035121) has the molecular formula C13H14BrFN2O2S2 and a molecular weight of 393.30 g/mol. Its IUPAC name is 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
PubChem CID106035121
Molecular FormulaC13H14BrFN2O2S2
Molecular Weight393.30 g/mol
Exact Mass391.97
IUPAC Name3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)NCCc2ccc(Br)s2)cc1F
InChIInChI=1S/C13H14BrFN2O2S2/c1-8-11(15)6-10(7-12(8)16)21(18,19)17-5-4-9-2-3-13(14)20-9/h2-3,6-7,17H,4-5,16H2,1H3
InChIKeyAMCCNEWWSVFDJV-UHFFFAOYSA-N
XLogP3.06
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,5-dimethylbenzenesulfonamide
CID 106035146
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-chlorobenzenesulfonamide
CID 106035186
5-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-2,3-difluorobenzenesulfonamide
CID 106035077
2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 106035109
4-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-3-methoxybenzenesulfonamide
CID 106035151
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]benzenesulfonamide
CID 104868385
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-5-fluoro-4-methyl-N-[2-(methylsulfamoyl)ethyl]benzenesulfonamide
CID 106333363
N-[2-(5-bromothiophen-2-yl)ethyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106044406
3-amino-5-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 116791454
3-amino-N-[(5-bromothiophen-2-yl)methyl]-4-methylbenzenesulfonamide
CID 61127962
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide (CID 106035121) is 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide is Cc1c(N)cc(S(=O)(=O)NCCc2ccc(Br)s2)cc1F.
What is the InChIKey of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide?
The InChIKey is AMCCNEWWSVFDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2S2/c1-8-11(15)6-10(7-12(8)16)21(18,19)17-5-4-9-2-3-13(14)20-9/h2-3,6-7,17H,4-5,16H2,1H3.
What are the key properties of 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide?
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide has a molecular weight of 393.30 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]-5-fluoro-4-methylbenzenesulfonamide is sourced from PubChem (CID 106035121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).