3-amino-4-(tert-butylsulfonylmethyl)benzamide

C12H18N2O3S — CID 43382306

IUPAC3-amino-4-(tert-butylsulfonylmethyl)benzamide
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)18(16,17)7-9-5-4-8(11(14)15)6-10(9)13/h4-6H,7,13H2,1-3H3,(H2,14,15)
InChIKeyWWCVRMMYIHTIBV-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.08
Rot. Bonds3

About 3-amino-4-(tert-butylsulfonylmethyl)benzamide

3-amino-4-(tert-butylsulfonylmethyl)benzamide (PubChem CID 43382306) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-amino-4-(tert-butylsulfonylmethyl)benzamide.

Molecular Properties

Compound Name3-amino-4-(tert-butylsulfonylmethyl)benzamide
PubChem CID43382306
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-amino-4-(tert-butylsulfonylmethyl)benzamide
SMILESCC(C)(C)S(=O)(=O)Cc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)18(16,17)7-9-5-4-8(11(14)15)6-10(9)13/h4-6H,7,13H2,1-3H3,(H2,14,15)
InChIKeyWWCVRMMYIHTIBV-UHFFFAOYSA-N
XLogP1.08
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-ethylbenzamide
CID 19977641
3-amino-4-[(2-methylpropan-2-yl)oxymethyl]benzamide
CID 43376807
3-amino-4-(methylsulfinylmethyl)benzamide
CID 61289265
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
3-amino-4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]benzamide
CID 43376086
3-amino-4-[(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 79181075
3-amino-4-(diethylsulfamoyl)benzamide
CID 81470581
3-amino-4-[(4-tert-butylpiperidin-1-yl)methyl]benzamide
CID 62089139
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-(butan-2-ylsulfanylmethyl)benzamide
CID 43377238
3-amino-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzamide
CID 107770545
3-amino-4-(ethylamino)benzamide
CID 43448330

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(tert-butylsulfonylmethyl)benzamide?
The IUPAC name of 3-amino-4-(tert-butylsulfonylmethyl)benzamide (CID 43382306) is 3-amino-4-(tert-butylsulfonylmethyl)benzamide.
What is the SMILES notation for 3-amino-4-(tert-butylsulfonylmethyl)benzamide?
The canonical SMILES for 3-amino-4-(tert-butylsulfonylmethyl)benzamide is CC(C)(C)S(=O)(=O)Cc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-(tert-butylsulfonylmethyl)benzamide?
The InChIKey is WWCVRMMYIHTIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)18(16,17)7-9-5-4-8(11(14)15)6-10(9)13/h4-6H,7,13H2,1-3H3,(H2,14,15).
What are the key properties of 3-amino-4-(tert-butylsulfonylmethyl)benzamide?
3-amino-4-(tert-butylsulfonylmethyl)benzamide has a molecular weight of 270.35 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(tert-butylsulfonylmethyl)benzamide is sourced from PubChem (CID 43382306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).