1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide

C12H20N2O2S — CID 139784459

IUPAC1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(C(C)(C)C)c(N)c1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10-6-5-9(7-11(10)13)8-17(15,16)14-4/h5-7,14H,8,13H2,1-4H3
InChIKeySJUJZRJPHCFDCE-UHFFFAOYSA-N
MW256.37 g/mol
LogP1.62
Rot. Bonds3

About 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide

1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide (PubChem CID 139784459) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide
PubChem CID139784459
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC Name1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide
SMILESCNS(=O)(=O)Cc1ccc(C(C)(C)C)c(N)c1
InChIInChI=1S/C12H20N2O2S/c1-12(2,3)10-6-5-9(7-11(10)13)8-17(15,16)14-4/h5-7,14H,8,13H2,1-4H3
InChIKeySJUJZRJPHCFDCE-UHFFFAOYSA-N
XLogP1.62
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-tert-butylphenyl)methanesulfonamide
CID 139784455
2-tert-butyl-5-(2,2-dimethylpropyl)aniline
CID 142239267
1-tert-butyl-4-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 167629822
1-[3-(aminomethyl)phenyl]-N-methylmethanesulfonamide
CID 47002560
4-tert-butyl-1-N-methylbenzene-1,3-diamine
CID 130787957
1-N-methyl-4-(methylsulfonylmethyl)benzene-1,2-diamine
CID 160506958
1-(3-hydroxyphenyl)-N-methylmethanesulfonamide
CID 170337441
5-(ethylsulfonylmethyl)-2-methylaniline
CID 117221652
1-[4-(difluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 126637013
N-methyl-1-[4-(trifluoromethoxy)phenyl]methanesulfonamide
CID 145265613
1-[3-(1-amino-2-methylpropan-2-yl)-2,3-dihydro-1H-indol-5-yl]-N-methylmethanesulfonamide
CID 71210719
1-[4-(3-amino-5-oxo-1H-pyrazol-2-yl)phenyl]-N-methylmethanesulfonamide
CID 135228971

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide (CID 139784459) is 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide is CNS(=O)(=O)Cc1ccc(C(C)(C)C)c(N)c1.
What is the InChIKey of 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide?
The InChIKey is SJUJZRJPHCFDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-12(2,3)10-6-5-9(7-11(10)13)8-17(15,16)14-4/h5-7,14H,8,13H2,1-4H3.
What are the key properties of 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide?
1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide has a molecular weight of 256.37 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-tert-butylphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 139784459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).