2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline

C11H17NO4S2 — CID 64630343

IUPAC2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H17NO4S2/c1-9(8-17(2,13)14)12-10-6-4-5-7-11(10)18(3,15)16/h4-7,9,12H,8H2,1-3H3
InChIKeyVCVRJBWRNOTELM-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.94
Rot. Bonds5

About 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline

2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64630343) has the molecular formula C11H17NO4S2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64630343
Molecular FormulaC11H17NO4S2
Molecular Weight291.39 g/mol
Exact Mass291.06
IUPAC Name2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1ccccc1S(C)(=O)=O
InChIInChI=1S/C11H17NO4S2/c1-9(8-17(2,13)14)12-10-6-4-5-7-11(10)18(3,15)16/h4-7,9,12H,8H2,1-3H3
InChIKeyVCVRJBWRNOTELM-UHFFFAOYSA-N
XLogP0.94
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-(2-methylsulfonylanilino)propanamide
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N-(5-methylheptan-3-yl)-2-methylsulfonylaniline
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N-[1-(2-methylphenyl)ethyl]-2-methylsulfonylaniline
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2-(diethylaminomethyl)-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629331
N-(1-methylsulfonylpropan-2-yl)-2-(triazol-1-yl)aniline
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N-[1-(2-fluorophenyl)ethyl]-2-methylsulfonylaniline
CID 43232220
N-(1-cyclopentylethyl)-2-methylsulfonylaniline
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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64630343) is 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline is CC(CS(C)(=O)=O)Nc1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is VCVRJBWRNOTELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4S2/c1-9(8-17(2,13)14)12-10-6-4-5-7-11(10)18(3,15)16/h4-7,9,12H,8H2,1-3H3.
What are the key properties of 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 291.39 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64630343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).