3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline

C10H14ClNO4S2 — CID 55242259

IUPAC3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
SMILESCS(=O)(=O)CCS(=O)(=O)Cc1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNO4S2/c1-17(13,14)5-6-18(15,16)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3
InChIKeyQGZQVKVZQFZKNT-UHFFFAOYSA-N
MW311.81 g/mol
LogP0.88
Rot. Bonds5

About 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline

3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline (PubChem CID 55242259) has the molecular formula C10H14ClNO4S2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
PubChem CID55242259
Molecular FormulaC10H14ClNO4S2
Molecular Weight311.81 g/mol
Exact Mass311.01
IUPAC Name3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline
SMILESCS(=O)(=O)CCS(=O)(=O)Cc1c(N)cccc1Cl
InChIInChI=1S/C10H14ClNO4S2/c1-17(13,14)5-6-18(15,16)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3
InChIKeyQGZQVKVZQFZKNT-UHFFFAOYSA-N
XLogP0.88
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 50.88
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

3-chloro-2-(2-methylpropylsulfonylmethyl)aniline
CID 63745299
2-(2-methylsulfonylethylsulfonylmethyl)aniline
CID 63660631
3-chloro-2-[(4-propan-2-ylphenyl)sulfonylmethyl]aniline
CID 63747178
2-[(4-bromophenyl)sulfonylmethyl]-3-chloroaniline
CID 55241680
3-chloro-2-(2-ethylsulfonylethylsulfanyl)aniline
CID 43807883
3-chloro-2-(fluoromethyl)aniline
CID 70612781
3-bromo-2-(propylsulfonylmethyl)aniline
CID 43444822
3-chloro-2-[(3-methylsulfonylphenoxy)methyl]aniline
CID 63746458
1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
3-chloro-2-(3-methylsulfonylpropylsulfinyl)aniline
CID 81185705
[2-(2-methylsulfonylethylsulfonylmethyl)phenyl]methanamine
CID 64698409
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
CID 114320876

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline?
The IUPAC name of 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline (CID 55242259) is 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline.
What is the SMILES notation for 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline?
The canonical SMILES for 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline is CS(=O)(=O)CCS(=O)(=O)Cc1c(N)cccc1Cl.
What is the InChIKey of 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline?
The InChIKey is QGZQVKVZQFZKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO4S2/c1-17(13,14)5-6-18(15,16)7-8-9(11)3-2-4-10(8)12/h2-4H,5-7,12H2,1H3.
What are the key properties of 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline?
3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline has a molecular weight of 311.81 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methylsulfonylethylsulfonylmethyl)aniline is sourced from PubChem (CID 55242259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).