4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline

C12H19NO4S2 — CID 64630538

IUPAC4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCCS(=O)(=O)c1ccc(NC(C)CS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-4-19(16,17)12-7-5-11(6-8-12)13-10(2)9-18(3,14)15/h5-8,10,13H,4,9H2,1-3H3
InChIKeySPVKOGHNEWSKNV-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.33
Rot. Bonds6

About 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline

4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64630538) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64630538
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCCS(=O)(=O)c1ccc(NC(C)CS(C)(=O)=O)cc1
InChIInChI=1S/C12H19NO4S2/c1-4-19(16,17)12-7-5-11(6-8-12)13-10(2)9-18(3,14)15/h5-8,10,13H,4,9H2,1-3H3
InChIKeySPVKOGHNEWSKNV-UHFFFAOYSA-N
XLogP1.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-4-(1-methylsulfonylpropan-2-ylamino)benzenesulfonamide
CID 64629339
2-(4-ethylsulfonylanilino)propan-1-ol
CID 43500287
N-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630713
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
CID 64631526
4-ethylsulfonyl-N-(1-methoxypropan-2-yl)aniline
CID 43453355
4-ethylsulfonyl-N-(1-methylsulfinylpropan-2-yl)aniline
CID 113486521
methyl 3-(4-ethylsulfonylanilino)butanoate
CID 114283860
N-(3-ethylpentan-2-yl)-4-ethylsulfonylaniline
CID 63838875
methyl 4-(1-methylsulfonylpropan-2-ylamino)benzoate
CID 64628913
1-methyl-3-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]urea
CID 64629337
(2S)-2-(4-ethylsulfonylanilino)-3-methylbutan-1-ol
CID 79246558
(2R)-2-(4-ethylsulfonylanilino)-3-methylbutanoic acid
CID 94161069

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64630538) is 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline is CCS(=O)(=O)c1ccc(NC(C)CS(C)(=O)=O)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is SPVKOGHNEWSKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-4-19(16,17)12-7-5-11(6-8-12)13-10(2)9-18(3,14)15/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline?
4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 305.42 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64630538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).