1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride

C11H16ClNO3S — CID 83967479

IUPAC1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)CN)cc1.Cl
InChIInChI=1S/C11H15NO3S.ClH/c1-9-2-4-11(5-3-9)16(14,15)7-6-10(13)8-12;/h2-5H,6-8,12H2,1H3;1H
InChIKeyJYFZBBBMZUIVEP-UHFFFAOYSA-N
MW277.77 g/mol
LogP1.11
Rot. Bonds5

About 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride

1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride (PubChem CID 83967479) has the molecular formula C11H16ClNO3S and a molecular weight of 277.77 g/mol. Its IUPAC name is 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
PubChem CID83967479
Molecular FormulaC11H16ClNO3S
Molecular Weight277.77 g/mol
Exact Mass277.05
IUPAC Name1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
SMILESCc1ccc(S(=O)(=O)CCC(=O)CN)cc1.Cl
InChIInChI=1S/C11H15NO3S.ClH/c1-9-2-4-11(5-3-9)16(14,15)7-6-10(13)8-12;/h2-5H,6-8,12H2,1H3;1H
InChIKeyJYFZBBBMZUIVEP-UHFFFAOYSA-N
XLogP1.11
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.77
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
[(2S)-1-amino-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168654
methyl 5-amino-4-oxopentanoate;4-methylbenzenesulfonic acid
CID 15952534
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
1-(4-fluorophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
CID 5225625

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride?
The IUPAC name of 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride (CID 83967479) is 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride.
What is the SMILES notation for 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride?
The canonical SMILES for 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride is Cc1ccc(S(=O)(=O)CCC(=O)CN)cc1.Cl.
What is the InChIKey of 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride?
The InChIKey is JYFZBBBMZUIVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S.ClH/c1-9-2-4-11(5-3-9)16(14,15)7-6-10(13)8-12;/h2-5H,6-8,12H2,1H3;1H.
What are the key properties of 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride?
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride has a molecular weight of 277.77 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride is sourced from PubChem (CID 83967479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).