1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone

C15H16N2O4S — CID 174665163

IUPAC1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone
SMILESCC(=O)c1c(N)cc(Oc2ccccc2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C15H16N2O4S/c1-9(18)13-11(16)8-12(15(14(13)17)22(2,19)20)21-10-6-4-3-5-7-10/h3-8H,16-17H2,1-2H3
InChIKeyAWBMZKQTNXOOCA-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.25
Rot. Bonds4

About 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone

1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone (PubChem CID 174665163) has the molecular formula C15H16N2O4S and a molecular weight of 320.37 g/mol. Its IUPAC name is 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone
PubChem CID174665163
Molecular FormulaC15H16N2O4S
Molecular Weight320.37 g/mol
Exact Mass320.08
IUPAC Name1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone
SMILESCC(=O)c1c(N)cc(Oc2ccccc2)c(S(C)(=O)=O)c1N
InChIInChI=1S/C15H16N2O4S/c1-9(18)13-11(16)8-12(15(14(13)17)22(2,19)20)21-10-6-4-3-5-7-10/h3-8H,16-17H2,1-2H3
InChIKeyAWBMZKQTNXOOCA-UHFFFAOYSA-N
XLogP2.25
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-phenoxyphenyl)ethanone
CID 82128259
2,5-diphenoxybenzene-1,4-diamine
CID 139696987
4,5-dimethoxy-2-phenoxyaniline
CID 83008509
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967
3-amino-4-(3-methylsulfonylphenoxy)benzamide
CID 43806841
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
2-ethyl-5-methylsulfonyl-4-phenoxybenzoic acid
CID 21463749
4-amino-N-methyl-3-phenoxybenzamide
CID 63357107
6-phenoxybenzene-1,2,4-triamine
CID 139667356
N-(4-acetyl-2-phenoxy-5-phenylmethoxyphenyl)methanesulfonamide
CID 10549566
2-amino-1-(4-amino-2-hydroxy-5-phenoxyphenyl)ethanone;hydrochloride
CID 175674600

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone?
The IUPAC name of 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone (CID 174665163) is 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone.
What is the SMILES notation for 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone?
The canonical SMILES for 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone is CC(=O)c1c(N)cc(Oc2ccccc2)c(S(C)(=O)=O)c1N.
What is the InChIKey of 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone?
The InChIKey is AWBMZKQTNXOOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S/c1-9(18)13-11(16)8-12(15(14(13)17)22(2,19)20)21-10-6-4-3-5-7-10/h3-8H,16-17H2,1-2H3.
What are the key properties of 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone?
1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone has a molecular weight of 320.37 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diamino-3-methylsulfonyl-4-phenoxyphenyl)ethanone is sourced from PubChem (CID 174665163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).