N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide

C17H17NO4S2 — CID 15941553

IUPACN-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H17NO4S2/c1-12(19)18-13-2-4-14(5-3-13)22-15-6-8-17(9-7-15)24(20,21)11-16-10-23-16/h2-9,16H,10-11H2,1H3,(H,18,19)
InChIKeyQNKSDDQPRLWOEC-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.33
Rot. Bonds6

About N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide

N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide (PubChem CID 15941553) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
PubChem CID15941553
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC NameN-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H17NO4S2/c1-12(19)18-13-2-4-14(5-3-13)22-15-6-8-17(9-7-15)24(20,21)11-16-10-23-16/h2-9,16H,10-11H2,1H3,(H,18,19)
InChIKeyQNKSDDQPRLWOEC-UHFFFAOYSA-N
XLogP3.33
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
The IUPAC name of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide (CID 15941553) is N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide is CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
The InChIKey is QNKSDDQPRLWOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-12(19)18-13-2-4-14(5-3-13)22-15-6-8-17(9-7-15)24(20,21)11-16-10-23-16/h2-9,16H,10-11H2,1H3,(H,18,19).
What are the key properties of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 15941553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).