2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

C17H19ClN2O2S3 — CID 7603003

IUPAC2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCSc2ccc(Cl)cc2)nc1)N1CCCC1
InChIInChI=1S/C17H19ClN2O2S3/c18-14-3-5-15(6-4-14)23-11-12-24-17-8-7-16(13-19-17)25(21,22)20-9-1-2-10-20/h3-8,13H,1-2,9-12H2
InChIKeyJHIGWDFCQPVNPI-UHFFFAOYSA-N
MW415.01 g/mol
LogP4.40
Rot. Bonds7

About 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 7603003) has the molecular formula C17H19ClN2O2S3 and a molecular weight of 415.01 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID7603003
Molecular FormulaC17H19ClN2O2S3
Molecular Weight415.01 g/mol
Exact Mass414.03
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESO=S(=O)(c1ccc(SCCSc2ccc(Cl)cc2)nc1)N1CCCC1
InChIInChI=1S/C17H19ClN2O2S3/c18-14-3-5-15(6-4-14)23-11-12-24-17-8-7-16(13-19-17)25(21,22)20-9-1-2-10-20/h3-8,13H,1-2,9-12H2
InChIKeyJHIGWDFCQPVNPI-UHFFFAOYSA-N
XLogP4.40
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine 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

2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
N-(4-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117204
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7594028
2-[(4-methylsulfanylphenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7561735
2-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 27977159
1-[(6-benzylsulfanyl-3-pyridinyl)sulfonyl]azepane
CID 7593932
(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38976733
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
N-(3-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779532
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 7603003) is 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is O=S(=O)(c1ccc(SCCSc2ccc(Cl)cc2)nc1)N1CCCC1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is JHIGWDFCQPVNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S3/c18-14-3-5-15(6-4-14)23-11-12-24-17-8-7-16(13-19-17)25(21,22)20-9-1-2-10-20/h3-8,13H,1-2,9-12H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 415.01 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 7603003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).