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

C18H19NO4S2 — CID 118335689

IUPACN-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H19NO4S2/c1-13(20)19-10-14-2-4-15(5-3-14)23-16-6-8-18(9-7-16)25(21,22)12-17-11-24-17/h2-9,17H,10-12H2,1H3,(H,19,20)
InChIKeyAQVLOPBRNWYJSU-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.00
Rot. Bonds7

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

N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide (PubChem CID 118335689) has the molecular formula C18H19NO4S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide
PubChem CID118335689
Molecular FormulaC18H19NO4S2
Molecular Weight377.49 g/mol
Exact Mass377.08
IUPAC NameN-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C18H19NO4S2/c1-13(20)19-10-14-2-4-15(5-3-14)23-16-6-8-18(9-7-16)25(21,22)12-17-11-24-17/h2-9,17H,10-12H2,1H3,(H,19,20)
InChIKeyAQVLOPBRNWYJSU-UHFFFAOYSA-N
XLogP3.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.00
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]methyl]acetamide?
The IUPAC name of N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide (CID 118335689) is N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide is CC(=O)NCc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide?
The InChIKey is AQVLOPBRNWYJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S2/c1-13(20)19-10-14-2-4-15(5-3-14)23-16-6-8-18(9-7-16)25(21,22)12-17-11-24-17/h2-9,17H,10-12H2,1H3,(H,19,20).
What are the key properties of N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide?
N-[[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methyl]acetamide has a molecular weight of 377.49 g/mol, XLogP of 3.00, 7 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]methyl]acetamide is sourced from PubChem (CID 118335689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).