3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline

C10H15NO4S2 — CID 81191903

IUPAC3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H15NO4S2/c1-8-7-9(11)3-4-10(8)17(14,15)6-5-16(2,12)13/h3-4,7H,5-6,11H2,1-2H3
InChIKeyXBXZVQGSIUFVFP-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.40
Rot. Bonds4

About 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline

3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline (PubChem CID 81191903) has the molecular formula C10H15NO4S2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline.

Molecular Properties

Compound Name3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
PubChem CID81191903
Molecular FormulaC10H15NO4S2
Molecular Weight277.37 g/mol
Exact Mass277.04
IUPAC Name3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline
SMILESCc1cc(N)ccc1S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C10H15NO4S2/c1-8-7-9(11)3-4-10(8)17(14,15)6-5-16(2,12)13/h3-4,7H,5-6,11H2,1-2H3
InChIKeyXBXZVQGSIUFVFP-UHFFFAOYSA-N
XLogP0.40
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 81192495
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CID 81192139
4-(2-butoxyethylsulfonyl)-3-methylaniline
CID 81192649
3-methyl-4-(2-phenoxyethylsulfonyl)aniline
CID 81191636
4-(4-amino-2-methylphenyl)sulfonyl-N-methylbutanamide
CID 81192660
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]aniline
CID 81192362
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-methyl-3-propylsulfonylaniline
CID 62589386
3-methyl-4-[3-(oxolan-2-yl)propylsulfonyl]aniline
CID 81192653
5-amino-2-methyl-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 54936764
4-amino-2-methyl-N,N-di(propan-2-yl)benzenesulfonamide
CID 165486376

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline?
The IUPAC name of 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline (CID 81191903) is 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline.
What is the SMILES notation for 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline?
The canonical SMILES for 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline is Cc1cc(N)ccc1S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline?
The InChIKey is XBXZVQGSIUFVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4S2/c1-8-7-9(11)3-4-10(8)17(14,15)6-5-16(2,12)13/h3-4,7H,5-6,11H2,1-2H3.
What are the key properties of 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline?
3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline has a molecular weight of 277.37 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2-methylsulfonylethylsulfonyl)aniline is sourced from PubChem (CID 81191903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).