N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide

C19H25IN2O2S2 — CID 19844854

IUPACN-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CCc1ccc(SCC)cc1I)c1cccnc1
InChIInChI=1S/C19H25IN2O2S2/c1-3-5-13-26(23,24)22(17-7-6-11-21-15-17)12-10-16-8-9-18(25-4-2)14-19(16)20/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3
InChIKeyQSYTWQMASDWQSD-UHFFFAOYSA-N
MW504.46 g/mol
LogP4.98
Rot. Bonds10

About N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide

N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide (PubChem CID 19844854) has the molecular formula C19H25IN2O2S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide
PubChem CID19844854
Molecular FormulaC19H25IN2O2S2
Molecular Weight504.46 g/mol
Exact Mass504.04
IUPAC NameN-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide
SMILESCCCCS(=O)(=O)N(CCc1ccc(SCC)cc1I)c1cccnc1
InChIInChI=1S/C19H25IN2O2S2/c1-3-5-13-26(23,24)22(17-7-6-11-21-15-17)12-10-16-8-9-18(25-4-2)14-19(16)20/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3
InChIKeyQSYTWQMASDWQSD-UHFFFAOYSA-N
XLogP4.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide?
The IUPAC name of N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide (CID 19844854) is N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide?
The canonical SMILES for N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide is CCCCS(=O)(=O)N(CCc1ccc(SCC)cc1I)c1cccnc1.
What is the InChIKey of N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide?
The InChIKey is QSYTWQMASDWQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN2O2S2/c1-3-5-13-26(23,24)22(17-7-6-11-21-15-17)12-10-16-8-9-18(25-4-2)14-19(16)20/h6-9,11,14-15H,3-5,10,12-13H2,1-2H3.
What are the key properties of N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide?
N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide has a molecular weight of 504.46 g/mol, XLogP of 4.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylsulfanyl-2-iodophenyl)ethyl]-N-pyridin-3-ylbutane-1-sulfonamide is sourced from PubChem (CID 19844854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).