4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide

C17H15Cl2NO2S3 — CID 2821835

IUPAC4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCc1csc2ccc(Cl)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO2S3/c18-13-1-4-15(5-2-13)25(21,22)20-7-8-23-10-12-11-24-17-6-3-14(19)9-16(12)17/h1-6,9,11,20H,7-8,10H2
InChIKeyVJBRVLYVOZCTPA-UHFFFAOYSA-N
MW432.42 g/mol
LogP5.42
Rot. Bonds7

About 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide

4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide (PubChem CID 2821835) has the molecular formula C17H15Cl2NO2S3 and a molecular weight of 432.42 g/mol. Its IUPAC name is 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide
PubChem CID2821835
Molecular FormulaC17H15Cl2NO2S3
Molecular Weight432.42 g/mol
Exact Mass430.96
IUPAC Name4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide
SMILESO=S(=O)(NCCSCc1csc2ccc(Cl)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO2S3/c18-13-1-4-15(5-2-13)25(21,22)20-7-8-23-10-12-11-24-17-6-3-14(19)9-16(12)17/h1-6,9,11,20H,7-8,10H2
InChIKeyVJBRVLYVOZCTPA-UHFFFAOYSA-N
XLogP5.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.42
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide (CID 2821835) is 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide is O=S(=O)(NCCSCc1csc2ccc(Cl)cc12)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide?
The InChIKey is VJBRVLYVOZCTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2NO2S3/c18-13-1-4-15(5-2-13)25(21,22)20-7-8-23-10-12-11-24-17-6-3-14(19)9-16(12)17/h1-6,9,11,20H,7-8,10H2.
What are the key properties of 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide?
4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide has a molecular weight of 432.42 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(5-chloro-1-benzothiophen-3-yl)methylsulfanyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 2821835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).