N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline

C13H21NO2S — CID 64631526

IUPACN-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-10(2)12-5-7-13(8-6-12)14-11(3)9-17(4,15)16/h5-8,10-11,14H,9H2,1-4H3
InChIKeyZWPVWXHLNNDAFD-UHFFFAOYSA-N
MW255.38 g/mol
LogP2.65
Rot. Bonds5

About N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline

N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline (PubChem CID 64631526) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
PubChem CID64631526
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC NameN-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
SMILESCC(CS(C)(=O)=O)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C13H21NO2S/c1-10(2)12-5-7-13(8-6-12)14-11(3)9-17(4,15)16/h5-8,10-11,14H,9H2,1-4H3
InChIKeyZWPVWXHLNNDAFD-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630538
N-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630713
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
N-ethyl-4-(1-methylsulfonylpropan-2-ylamino)benzenesulfonamide
CID 64629339
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
2-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630132
2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
CID 64631374
2-N-(4-propan-2-ylphenyl)propane-1,2-diamine
CID 103387154
N-(1-methylsulfonylpropan-2-yl)-4-pyrazol-1-ylaniline
CID 64629725
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
2-chloro-N,N-dimethyl-5-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64631355
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)-1,3-benzodioxol-5-amine
CID 64630328

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline (CID 64631526) is N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline is CC(CS(C)(=O)=O)Nc1ccc(C(C)C)cc1.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline?
The InChIKey is ZWPVWXHLNNDAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-10(2)12-5-7-13(8-6-12)14-11(3)9-17(4,15)16/h5-8,10-11,14H,9H2,1-4H3.
What are the key properties of N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline?
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline has a molecular weight of 255.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline is sourced from PubChem (CID 64631526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).