1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone

C11H16N2O3S — CID 118351960

IUPAC1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)CCN)cc1CN
InChIInChI=1S/C11H16N2O3S/c1-8(14)11-3-2-10(6-9(11)7-13)17(15,16)5-4-12/h2-3,6H,4-5,7,12-13H2,1H3
InChIKeyNFRURYZMVXJEIQ-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.08
Rot. Bonds5

About 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone

1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone (PubChem CID 118351960) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone
PubChem CID118351960
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)CCN)cc1CN
InChIInChI=1S/C11H16N2O3S/c1-8(14)11-3-2-10(6-9(11)7-13)17(15,16)5-4-12/h2-3,6H,4-5,7,12-13H2,1H3
InChIKeyNFRURYZMVXJEIQ-UHFFFAOYSA-N
XLogP0.08
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylsulfanylbenzamide
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N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propan-2-ylsulfanylbenzamide
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N-(diaminomethylidene)-4-ethylsulfanyl-2-methyl-5-methylsulfonylbenzamide
CID 10805301
5-[(Cyclopentylamino)sulfonyl]-2-methylbenzamide
CID 743027
Benzamide, p-(isopropylsulfonyl)-
CID 210035
2-Amino-1-[4-(methylsulfonyl)phenyl]-1-ethanone hydrochloride
CID 2763581
2-methyl-N,5-bis(methylsulfonyl)benzamide
CID 47232887
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2-Amino-1-(4-methanesulfonylphenyl)ethan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone (CID 118351960) is 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)CCN)cc1CN.
What is the InChIKey of 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone?
The InChIKey is NFRURYZMVXJEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(14)11-3-2-10(6-9(11)7-13)17(15,16)5-4-12/h2-3,6H,4-5,7,12-13H2,1H3.
What are the key properties of 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone?
1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone has a molecular weight of 256.33 g/mol, XLogP of 0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfonyl)-2-(aminomethyl)phenyl]ethanone is sourced from PubChem (CID 118351960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).