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

C12H12BrN3O2S2 — CID 82900982

IUPAC4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(Sc2ccc(Br)cn2)c1
InChIInChI=1S/C12H12BrN3O2S2/c1-15-20(17,18)9-3-4-10(14)11(6-9)19-12-5-2-8(13)7-16-12/h2-7,15H,14H2,1H3
InChIKeyMJORSNUSTSNVPI-UHFFFAOYSA-N
MW374.29 g/mol
LogP2.49
Rot. Bonds4

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

4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide (PubChem CID 82900982) has the molecular formula C12H12BrN3O2S2 and a molecular weight of 374.29 g/mol. Its IUPAC name is 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide
PubChem CID82900982
Molecular FormulaC12H12BrN3O2S2
Molecular Weight374.29 g/mol
Exact Mass372.96
IUPAC Name4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(Sc2ccc(Br)cn2)c1
InChIInChI=1S/C12H12BrN3O2S2/c1-15-20(17,18)9-3-4-10(14)11(6-9)19-12-5-2-8(13)7-16-12/h2-7,15H,14H2,1H3
InChIKeyMJORSNUSTSNVPI-UHFFFAOYSA-N
XLogP2.49
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.49
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-ethylbenzenesulfonamide
CID 82902204
4-amino-N-methyl-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzenesulfonamide
CID 82900761
4-amino-N-methyl-3-propan-2-ylsulfanylbenzenesulfonamide
CID 82901190
3-amino-N-methyl-4-pyrazin-2-ylsulfanylbenzenesulfonamide
CID 63380836
4-amino-3-(4-bromoanilino)-N-methylbenzenesulfonamide
CID 82899071
4-amino-3-(4-methoxyphenyl)sulfanyl-N-methylbenzenesulfonamide
CID 82901760
5-bromo-2-(4-methylsulfonylphenyl)sulfanylpyridine
CID 63237967
3-bromo-8-[(5-bromo-2-pyridinyl)sulfanyl]quinolin-5-amine
CID 106950003
4-amino-3-(2-hydroxyethylsulfanyl)-N-methylbenzenesulfonamide
CID 82901119
2-[(5-bromo-2-pyridinyl)sulfanyl]-5-methylpyridin-4-amine
CID 83270139
4-[(5-bromo-2-pyridinyl)sulfanyl]pyridin-3-amine
CID 62112804
1-[2-amino-5-[(5-bromo-2-pyridinyl)sulfanyl]phenyl]ethanone
CID 113433119

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide (CID 82900982) is 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(Sc2ccc(Br)cn2)c1.
What is the InChIKey of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide?
The InChIKey is MJORSNUSTSNVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2S2/c1-15-20(17,18)9-3-4-10(14)11(6-9)19-12-5-2-8(13)7-16-12/h2-7,15H,14H2,1H3.
What are the key properties of 4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide?
4-amino-3-[(5-bromo-2-pyridinyl)sulfanyl]-N-methylbenzenesulfonamide has a molecular weight of 374.29 g/mol, XLogP of 2.49, 4 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-methylbenzenesulfonamide is sourced from PubChem (CID 82900982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).