1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one

C14H21NO3S — CID 106736490

IUPAC1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)19(17,18)8-7-13(16)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeyYOZVVONSSPKYJJ-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.98
Rot. Bonds5

About 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one

1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one (PubChem CID 106736490) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
PubChem CID106736490
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one
SMILESCC(C)(C)S(=O)(=O)CCC(=O)Cc1cccc(N)c1
InChIInChI=1S/C14H21NO3S/c1-14(2,3)19(17,18)8-7-13(16)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10,15H2,1-3H3
InChIKeyYOZVVONSSPKYJJ-UHFFFAOYSA-N
XLogP1.98
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-4-methylsulfonylbutan-2-one
CID 116577269
1-(3-acetylphenyl)-7-tert-butylsulfonylheptan-2-one
CID 58143744
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
1-(3-aminophenyl)-3-(3-hydroxyphenyl)propan-2-one
CID 116577080
1-(3-aminophenyl)-4-ethylhexan-2-one
CID 116577226
3-(7-tert-butylsulfonyl-2-oxoheptyl)-N-propan-2-ylbenzamide
CID 58144582
3-[[2-(3-aminophenyl)acetyl]amino]-2,2,3-trimethylbutanoic acid
CID 65350217
2-(3-aminophenyl)-N-[2-(tert-butylamino)-2-oxoethyl]acetamide
CID 65349911
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
2-(3-aminophenyl)-N-(3-methylsulfonylpropyl)acetamide
CID 62500011
2-(3-aminophenyl)acetic acid;propanoic acid
CID 175479045
3-[[2-(3-aminophenyl)acetyl]-tert-butylamino]propanoic acid
CID 65349923

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one (CID 106736490) is 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one is CC(C)(C)S(=O)(=O)CCC(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one?
The InChIKey is YOZVVONSSPKYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(2,3)19(17,18)8-7-13(16)10-11-5-4-6-12(15)9-11/h4-6,9H,7-8,10,15H2,1-3H3.
What are the key properties of 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one?
1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one has a molecular weight of 283.39 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-tert-butylsulfonylbutan-2-one is sourced from PubChem (CID 106736490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).