N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline

C15H14ClNO3S2 — CID 89418675

IUPACN-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(NCl)cc2)cc1
InChIInChI=1S/C15H14ClNO3S2/c16-17-11-1-3-12(4-2-11)20-13-5-7-15(8-6-13)22(18,19)10-14-9-21-14/h1-8,14,17H,9-10H2
InChIKeyQVJCZZHDUSDBLI-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.93
Rot. Bonds6

About N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline

N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline (PubChem CID 89418675) has the molecular formula C15H14ClNO3S2 and a molecular weight of 355.87 g/mol. Its IUPAC name is N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline.

Molecular Properties

Compound NameN-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
PubChem CID89418675
Molecular FormulaC15H14ClNO3S2
Molecular Weight355.87 g/mol
Exact Mass355.01
IUPAC NameN-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline
SMILESO=S(=O)(CC1CS1)c1ccc(Oc2ccc(NCl)cc2)cc1
InChIInChI=1S/C15H14ClNO3S2/c16-17-11-1-3-12(4-2-11)20-13-5-7-15(8-6-13)22(18,19)10-14-9-21-14/h1-8,14,17H,9-10H2
InChIKeyQVJCZZHDUSDBLI-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenol
CID 15941550
2-[[4-(4-methylsulfanylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 53350124
2-[[4-(4-propan-2-yloxyphenoxy)phenyl]sulfonylmethyl]thiirane
CID 70684365
[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] 2,2-dimethylpropanoate
CID 15941816
4-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl]butan-2-one
CID 159095703
(4S)-4-amino-5-oxo-5-[4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]anilino]pentanoic acid;hydrochloride
CID 54757405
(2S)-2-[(4-prop-2-ynoxyphenyl)sulfonylmethyl]thiirane
CID 125475273
2-(benzenesulfonylmethyl)thiirane
CID 15921047
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]oxane
CID 139746766
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (4-nitrophenyl) carbonate;(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl [4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]phenyl] carbonate;2-[[4-(4-methylphenoxy)phenyl]sulfonylmethyl]thiirane
CID 161152809
ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
CID 145049440
[4-[4-(cyclopropylmethylsulfonyl)phenoxy]phenyl]methylphosphonic acid
CID 71274721

Frequently Asked Questions

What is the IUPAC name of N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
The IUPAC name of N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline (CID 89418675) is N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline.
What is the SMILES notation for N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
The canonical SMILES for N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline is O=S(=O)(CC1CS1)c1ccc(Oc2ccc(NCl)cc2)cc1.
What is the InChIKey of N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
The InChIKey is QVJCZZHDUSDBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3S2/c16-17-11-1-3-12(4-2-11)20-13-5-7-15(8-6-13)22(18,19)10-14-9-21-14/h1-8,14,17H,9-10H2.
What are the key properties of N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline?
N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline has a molecular weight of 355.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-4-[4-(thiiran-2-ylmethylsulfonyl)phenoxy]aniline is sourced from PubChem (CID 89418675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).