(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone

C20H16ClNO4S — CID 68670033

IUPAC(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(Oc2cccc(C(=O)c3cccc(Cl)c3N)c2)c1
InChIInChI=1S/C20H16ClNO4S/c1-27(24,25)16-8-3-7-15(12-16)26-14-6-2-5-13(11-14)20(23)17-9-4-10-18(21)19(17)22/h2-12H,22H2,1H3
InChIKeyKNCXBKGCZKIZOX-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.35
Rot. Bonds5

About (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone

(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone (PubChem CID 68670033) has the molecular formula C20H16ClNO4S and a molecular weight of 401.87 g/mol. Its IUPAC name is (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone.

Molecular Properties

Compound Name(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone
PubChem CID68670033
Molecular FormulaC20H16ClNO4S
Molecular Weight401.87 g/mol
Exact Mass401.05
IUPAC Name(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone
SMILESCS(=O)(=O)c1cccc(Oc2cccc(C(=O)c3cccc(Cl)c3N)c2)c1
InChIInChI=1S/C20H16ClNO4S/c1-27(24,25)16-8-3-7-15(12-16)26-14-6-2-5-13(11-14)20(23)17-9-4-10-18(21)19(17)22/h2-12H,22H2,1H3
InChIKeyKNCXBKGCZKIZOX-UHFFFAOYSA-N
XLogP4.35
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
1-[3-chloro-4-(3-methylsulfonylphenoxy)phenyl]ethanone
CID 62907691
(3-chloro-2-methylphenyl)-(3-methoxyphenyl)methanone
CID 103693734
2-amino-5-(3-methylsulfonylphenoxy)benzonitrile
CID 115499811
3,5-dichloro-6-(3-methylsulfonylphenoxy)pyridin-2-amine
CID 102760799
(2-amino-3-chlorophenyl)-(4-chlorophenyl)methanone
CID 15634745
2-chloro-6-(3-methylsulfonylphenoxy)benzaldehyde
CID 43807103
5-chloro-2-(3-methylsulfonylphenoxy)aniline
CID 43806849
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
(2,3-difluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 114973502
2-(3-methylsulfonylphenoxy)benzenecarbothioamide
CID 43806992
3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
CID 63746458

Frequently Asked Questions

What is the IUPAC name of (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone?
The IUPAC name of (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone (CID 68670033) is (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone.
What is the SMILES notation for (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone?
The canonical SMILES for (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone is CS(=O)(=O)c1cccc(Oc2cccc(C(=O)c3cccc(Cl)c3N)c2)c1.
What is the InChIKey of (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone?
The InChIKey is KNCXBKGCZKIZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO4S/c1-27(24,25)16-8-3-7-15(12-16)26-14-6-2-5-13(11-14)20(23)17-9-4-10-18(21)19(17)22/h2-12H,22H2,1H3.
What are the key properties of (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone?
(2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone has a molecular weight of 401.87 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3-chlorophenyl)-[3-(3-methylsulfonylphenoxy)phenyl]methanone is sourced from PubChem (CID 68670033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).