4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride

C15H16ClNO3S2 — CID 54757100

IUPAC4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride
SMILESCl.Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C15H15NO3S2.ClH/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14;/h1-8,14H,9-10,16H2;1H
InChIKeyFOCZQHBXIUOIJR-UHFFFAOYSA-N
MW357.88 g/mol
LogP3.37
Rot. Bonds5

About 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride (PubChem CID 54757100) has the molecular formula C15H16ClNO3S2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride.

Molecular Properties

Compound Name4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride
PubChem CID54757100
Molecular FormulaC15H16ClNO3S2
Molecular Weight357.88 g/mol
Exact Mass357.03
IUPAC Name4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride
SMILESCl.Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIInChI=1S/C15H15NO3S2.ClH/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14;/h1-8,14H,9-10,16H2;1H
InChIKeyFOCZQHBXIUOIJR-UHFFFAOYSA-N
XLogP3.37
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.88
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,4'-(Sulfonylbis(4,1-phenyleneoxy))bis(benzenamine)
CID 25689
1-(Methylsulfonyl)-4-(4-nitrophenoxy)benzene
CID 514874
N-(4-methoxyphenyl)-4-(methylthio)benzenesulfonamide
CID 973953
N-(4-phenoxyphenyl)benzenesulfonamide
CID 2348480
MMP-2/MMP-9 Inhibitor V
CID 11682752
N-(4-(4-(thiiran-2-ylmethylsulfonyl)phenoxy)phenyl)acetamide
CID 15941553
4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]aniline
CID 54669762
2-Amino-5-(4-((thiiran-2-ylmethyl)sulfonyl)phenoxy)phenol
CID 54757202
ethyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
CID 72711063
methyl N-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]carbamate
CID 72714339
2-[4-[4-(Thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]guanidine
CID 118335766
4-(4-Methoxyphenyl)sulfonylaniline
CID 516667

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride?
The IUPAC name of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride (CID 54757100) is 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride.
What is the SMILES notation for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride?
The canonical SMILES for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride is Cl.Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1.
What is the InChIKey of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride?
The InChIKey is FOCZQHBXIUOIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2.ClH/c16-11-1-3-12(4-2-11)19-13-5-7-15(8-6-13)21(17,18)10-14-9-20-14;/h1-8,14H,9-10,16H2;1H.
What are the key properties of 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride?
4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride has a molecular weight of 357.88 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline;hydrochloride is sourced from PubChem (CID 54757100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).