4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide

C13H14BrN3O2S2 — CID 82902204

IUPAC4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2ccc(Br)cn2)c1
InChIInChI=1S/C13H14BrN3O2S2/c1-2-17-21(18,19)10-4-5-11(15)12(7-10)20-13-6-3-9(14)8-16-13/h3-8,17H,2,15H2,1H3
InChIKeyPNQQQYGZVURADP-UHFFFAOYSA-N
MW388.31 g/mol
LogP2.88
Rot. Bonds5

About 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide

4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide (PubChem CID 82902204) has the molecular formula C13H14BrN3O2S2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
PubChem CID82902204
Molecular FormulaC13H14BrN3O2S2
Molecular Weight388.31 g/mol
Exact Mass386.97
IUPAC Name4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(N)c(Sc2ccc(Br)cn2)c1
InChIInChI=1S/C13H14BrN3O2S2/c1-2-17-21(18,19)10-4-5-11(15)12(7-10)20-13-6-3-9(14)8-16-13/h3-8,17H,2,15H2,1H3
InChIKeyPNQQQYGZVURADP-UHFFFAOYSA-N
XLogP2.88
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide
CID 82900982
4-amino-N-ethyl-3-(5-methylpyrimidin-2-yl)sulfanylbenzenesulfonamide
CID 82902678
4-amino-N-ethyl-3-(4-fluorophenyl)sulfanylbenzenesulfonamide
CID 82901758
4-amino-N-ethyl-3-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzenesulfonamide
CID 82902671
4-amino-N-ethyl-3-(1,3,4-thiadiazol-2-ylsulfanyl)benzenesulfonamide
CID 82901187
4-amino-N-ethyl-3-(3-hydroxypropylsulfanyl)benzenesulfonamide
CID 82901626
4-amino-N-ethyl-3-(3-hydroxy-2-methylpropyl)sulfanylbenzenesulfonamide
CID 82901263
4-amino-N-ethyl-3-hydroxybenzenesulfonamide
CID 82901390
2-amino-5-(ethylsulfamoyl)benzamide
CID 82478029
4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
4-amino-3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-N-ethylbenzenesulfonamide
CID 107845638

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide (CID 82902204) is 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(N)c(Sc2ccc(Br)cn2)c1.
What is the InChIKey of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide?
The InChIKey is PNQQQYGZVURADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S2/c1-2-17-21(18,19)10-4-5-11(15)12(7-10)20-13-6-3-9(14)8-16-13/h3-8,17H,2,15H2,1H3.
What are the key properties of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide?
4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide has a molecular weight of 388.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 82902204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).