2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide

C22H26N4O2S2 — CID 68850845

IUPAC2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NC(CCNCc1ccccn1)CSc1ccccc1
InChIInChI=1S/C22H26N4O2S2/c23-30(27,28)22-12-5-4-11-21(22)26-19(17-29-20-9-2-1-3-10-20)13-15-24-16-18-8-6-7-14-25-18/h1-12,14,19,24,26H,13,15-17H2,(H2,23,27,28)
InChIKeyHEABOJRVMLVAPF-UHFFFAOYSA-N
MW442.61 g/mol
LogP3.48
Rot. Bonds11

About 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide

2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide (PubChem CID 68850845) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide
PubChem CID68850845
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccccc1NC(CCNCc1ccccn1)CSc1ccccc1
InChIInChI=1S/C22H26N4O2S2/c23-30(27,28)22-12-5-4-11-21(22)26-19(17-29-20-9-2-1-3-10-20)13-15-24-16-18-8-6-7-14-25-18/h1-12,14,19,24,26H,13,15-17H2,(H2,23,27,28)
InChIKeyHEABOJRVMLVAPF-UHFFFAOYSA-N
XLogP3.48
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 3663787
N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 668955
N-(3-(phenylthio)pyridin-4-yl)methanesulfonamide
CID 11460185
N-[2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]thiophene-2-sulfonamide
CID 3237610
N-[3-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 44452826
2-[phenyl(phenylsulfonyl)amino]-N-(2-(2-pyridylthio)ethyl)acetamide
CID 2267147
N-(3,4-difluorophenyl)-1-pyridin-3-ylsulfonylpiperidin-3-amine
CID 45240700
4-(benzenesulfonyl)-N-(pyridin-3-ylmethylsulfamoyl)aniline
CID 71734843
Sodium 2-((2-(bis(pyridin-2-ylmethyl)amino)ethyl)amino)benzenesulfonate hydrate
CID 121235217
N4-cyclohexyl-N1-ethyl-N4-(2-pyridinylmethyl)benzene-1,4-disulfonamide
CID 646145
4-(benzenesulfonyl)-N-(2-pyridin-2-ylethyl)thiophene-2-sulfonamide
CID 2738788
N-[3-(benzenesulfonyl)pyridin-4-yl]methanesulfonamide
CID 11415723

Frequently Asked Questions

What is the IUPAC name of 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide (CID 68850845) is 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccccc1NC(CCNCc1ccccn1)CSc1ccccc1.
What is the InChIKey of 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide?
The InChIKey is HEABOJRVMLVAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c23-30(27,28)22-12-5-4-11-21(22)26-19(17-29-20-9-2-1-3-10-20)13-15-24-16-18-8-6-7-14-25-18/h1-12,14,19,24,26H,13,15-17H2,(H2,23,27,28).
What are the key properties of 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide?
2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide has a molecular weight of 442.61 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-phenylsulfanyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68850845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).