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

C16H17NO5S3 — CID 11682752

IUPACN-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H17NO5S3/c1-24(18,19)17-12-2-4-13(5-3-12)22-14-6-8-16(9-7-14)25(20,21)11-15-10-23-15/h2-9,15,17H,10-11H2,1H3
InChIKeyPHMPGOJWLISPFK-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.74
Rot. Bonds7

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

N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide (PubChem CID 11682752) has the molecular formula C16H17NO5S3 and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide
PubChem CID11682752
Molecular FormulaC16H17NO5S3
Molecular Weight399.52 g/mol
Exact Mass399.03
IUPAC NameN-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C16H17NO5S3/c1-24(18,19)17-12-2-4-13(5-3-12)22-14-6-8-16(9-7-14)25(20,21)11-15-10-23-15/h2-9,15,17H,10-11H2,1H3
InChIKeyPHMPGOJWLISPFK-UHFFFAOYSA-N
XLogP2.74
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
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 N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide (CID 11682752) is N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide?
The InChIKey is PHMPGOJWLISPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S3/c1-24(18,19)17-12-2-4-13(5-3-12)22-14-6-8-16(9-7-14)25(20,21)11-15-10-23-15/h2-9,15,17H,10-11H2,1H3.
What are the key properties of N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide?
N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 11682752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).