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

C17H18N2O4S2 — CID 53378637

IUPAC2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
SMILESNCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H18N2O4S2/c18-9-17(20)19-12-1-3-13(4-2-12)23-14-5-7-16(8-6-14)25(21,22)11-15-10-24-15/h1-8,15H,9-11,18H2,(H,19,20)
InChIKeySSPSTNTXKUWFJP-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.27
Rot. Bonds7

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

2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide (PubChem CID 53378637) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide.

Molecular Properties

Compound Name2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
PubChem CID53378637
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide
SMILESNCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C17H18N2O4S2/c18-9-17(20)19-12-1-3-13(4-2-12)23-14-5-7-16(8-6-14)25(21,22)11-15-10-24-15/h1-8,15H,9-11,18H2,(H,19,20)
InChIKeySSPSTNTXKUWFJP-UHFFFAOYSA-N
XLogP2.27
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
The IUPAC name of 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide (CID 53378637) is 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide.
What is the SMILES notation for 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
The canonical SMILES for 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide is NCC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
The InChIKey is SSPSTNTXKUWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c18-9-17(20)19-12-1-3-13(4-2-12)23-14-5-7-16(8-6-14)25(21,22)11-15-10-24-15/h1-8,15H,9-11,18H2,(H,19,20).
What are the key properties of 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide?
2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide has a molecular weight of 378.48 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]acetamide is sourced from PubChem (CID 53378637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).