3-(tert-butylsulfonylmethyl)-2-methylaniline

C12H19NO2S — CID 43509140

IUPAC3-(tert-butylsulfonylmethyl)-2-methylaniline
SMILESCc1c(N)cccc1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H19NO2S/c1-9-10(6-5-7-11(9)13)8-16(14,15)12(2,3)4/h5-7H,8,13H2,1-4H3
InChIKeyBQIAMCSZPUMTPQ-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.29
Rot. Bonds2

About 3-(tert-butylsulfonylmethyl)-2-methylaniline

3-(tert-butylsulfonylmethyl)-2-methylaniline (PubChem CID 43509140) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(tert-butylsulfonylmethyl)-2-methylaniline.

Molecular Properties

Compound Name3-(tert-butylsulfonylmethyl)-2-methylaniline
PubChem CID43509140
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-(tert-butylsulfonylmethyl)-2-methylaniline
SMILESCc1c(N)cccc1CS(=O)(=O)C(C)(C)C
InChIInChI=1S/C12H19NO2S/c1-9-10(6-5-7-11(9)13)8-16(14,15)12(2,3)4/h5-7H,8,13H2,1-4H3
InChIKeyBQIAMCSZPUMTPQ-UHFFFAOYSA-N
XLogP2.29
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylphenyl)-1-phenylmethanesulfonamide
CID 669288
2',3'-Dimethylbenzenesulfonanilide
CID 295224
N-(2,3-dimethylphenyl)methanesulfonamide
CID 669019
N-(2,3-dimethylphenyl)-1-phenylmethanesulfonamide
CID 871238
N-(1-Naphthyl)methanesulfonamide
CID 706829
2-[(Methylsulfanyl)methyl]aniline
CID 12357487
N-[5-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]ethanesulfonamide
CID 11288646
N-(2,3-Dimethylphenyl)-4-methylbenzenesulfonamide
CID 361279
N-(2-isopropylphenyl)methanesulfonamide
CID 849064
5-Amino-1,3-dihydro-2lambda6-benzothiophene-2,2-dione
CID 2821917
2-(Methanesulfinylmethyl)aniline
CID 13350293
N-(4-amino-2-methylphenyl)ethane-1-sulfonamide
CID 16770466

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylsulfonylmethyl)-2-methylaniline?
The IUPAC name of 3-(tert-butylsulfonylmethyl)-2-methylaniline (CID 43509140) is 3-(tert-butylsulfonylmethyl)-2-methylaniline.
What is the SMILES notation for 3-(tert-butylsulfonylmethyl)-2-methylaniline?
The canonical SMILES for 3-(tert-butylsulfonylmethyl)-2-methylaniline is Cc1c(N)cccc1CS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(tert-butylsulfonylmethyl)-2-methylaniline?
The InChIKey is BQIAMCSZPUMTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9-10(6-5-7-11(9)13)8-16(14,15)12(2,3)4/h5-7H,8,13H2,1-4H3.
What are the key properties of 3-(tert-butylsulfonylmethyl)-2-methylaniline?
3-(tert-butylsulfonylmethyl)-2-methylaniline has a molecular weight of 241.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylsulfonylmethyl)-2-methylaniline is sourced from PubChem (CID 43509140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).