3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide

C10H12BrN3O2S — CID 102816035

IUPAC3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
SMILESN#Cc1cc(Br)cc(NCCCS(N)(=O)=O)c1
InChIInChI=1S/C10H12BrN3O2S/c11-9-4-8(7-12)5-10(6-9)14-2-1-3-17(13,15)16/h4-6,14H,1-3H2,(H2,13,15,16)
InChIKeyGHKAJMYUYDRJTE-UHFFFAOYSA-N
MW318.20 g/mol
LogP1.41
Rot. Bonds5

About 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide

3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide (PubChem CID 102816035) has the molecular formula C10H12BrN3O2S and a molecular weight of 318.20 g/mol. Its IUPAC name is 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide.

Molecular Properties

Compound Name3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
PubChem CID102816035
Molecular FormulaC10H12BrN3O2S
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide
SMILESN#Cc1cc(Br)cc(NCCCS(N)(=O)=O)c1
InChIInChI=1S/C10H12BrN3O2S/c11-9-4-8(7-12)5-10(6-9)14-2-1-3-17(13,15)16/h4-6,14H,1-3H2,(H2,13,15,16)
InChIKeyGHKAJMYUYDRJTE-UHFFFAOYSA-N
XLogP1.41
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(4-methylsulfanylbutylamino)benzonitrile
CID 102817397
3-bromo-5-(3-butoxypropylamino)benzonitrile
CID 102817372
3-bromo-5-(2-methoxyethylamino)benzonitrile
CID 68773351
3-[(5-bromo-3-pyridinyl)amino]propane-1-sulfonamide
CID 104531690
3-bromo-5-(but-3-enylamino)benzonitrile
CID 102817312
3-bromo-5-(2,2-difluoroethylamino)benzonitrile
CID 102817004
2-[2-(3-bromo-5-cyanoanilino)ethoxy]acetamide
CID 114162215
3-bromo-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 102817309
3-bromo-5-[3-(1H-1,2,4-triazol-5-yl)propylamino]benzonitrile
CID 102822321
3-bromo-5-(2-cyclopentylethylamino)benzonitrile
CID 102815486
3-(3-bromo-5-cyanoanilino)-2,2-dimethylpropanamide
CID 114167366
3-bromo-5-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 102815529

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide?
The IUPAC name of 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide (CID 102816035) is 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide.
What is the SMILES notation for 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide?
The canonical SMILES for 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide is N#Cc1cc(Br)cc(NCCCS(N)(=O)=O)c1.
What is the InChIKey of 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide?
The InChIKey is GHKAJMYUYDRJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O2S/c11-9-4-8(7-12)5-10(6-9)14-2-1-3-17(13,15)16/h4-6,14H,1-3H2,(H2,13,15,16).
What are the key properties of 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide?
3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide has a molecular weight of 318.20 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-cyanoanilino)propane-1-sulfonamide is sourced from PubChem (CID 102816035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).