N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide

C15H16ClNO3S2 — CID 2289097

IUPACN-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClNO3S2/c1-20-13-4-8-15(9-5-13)22(18,19)17-10-11-21-14-6-2-12(16)3-7-14/h2-9,17H,10-11H2,1H3
InChIKeyLVNUWZOBPGSJJJ-UHFFFAOYSA-N
MW357.88 g/mol
LogP3.42
Rot. Bonds7

About N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide

N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide (PubChem CID 2289097) has the molecular formula C15H16ClNO3S2 and a molecular weight of 357.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
PubChem CID2289097
Molecular FormulaC15H16ClNO3S2
Molecular Weight357.88 g/mol
Exact Mass357.03
IUPAC NameN-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H16ClNO3S2/c1-20-13-4-8-15(9-5-13)22(18,19)17-10-11-21-14-6-2-12(16)3-7-14/h2-9,17H,10-11H2,1H3
InChIKeyLVNUWZOBPGSJJJ-UHFFFAOYSA-N
XLogP3.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.42
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 N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide (CID 2289097) is N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NCCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
The InChIKey is LVNUWZOBPGSJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3S2/c1-20-13-4-8-15(9-5-13)22(18,19)17-10-11-21-14-6-2-12(16)3-7-14/h2-9,17H,10-11H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide?
N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide has a molecular weight of 357.88 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanylethyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 2289097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).