2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline

C10H12Cl3NO2S — CID 63190712

IUPAC2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3NO2S/c1-17(15,16)4-2-3-14-10-8(12)5-7(11)6-9(10)13/h5-6,14H,2-4H2,1H3
InChIKeyBWFMGVWPHJSDCC-UHFFFAOYSA-N
MW316.64 g/mol
LogP3.49
Rot. Bonds5

About 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline

2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline (PubChem CID 63190712) has the molecular formula C10H12Cl3NO2S and a molecular weight of 316.64 g/mol. Its IUPAC name is 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline
PubChem CID63190712
Molecular FormulaC10H12Cl3NO2S
Molecular Weight316.64 g/mol
Exact Mass314.97
IUPAC Name2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline
SMILESCS(=O)(=O)CCCNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3NO2S/c1-17(15,16)4-2-3-14-10-8(12)5-7(11)6-9(10)13/h5-6,14H,2-4H2,1H3
InChIKeyBWFMGVWPHJSDCC-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.64
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-1-N-(3-methylsulfonylpropyl)benzene-1,4-diamine
CID 106890224
2-chloro-4,6-difluoro-N-(3-methylsulfonylpropyl)aniline
CID 82889250
2-bromo-5-chloro-N-(3-methylsulfonylpropyl)aniline
CID 81281116
1,3,5-trichloro-2-(4-methylsulfonylbutoxy)benzene
CID 71968632
N-[1-(2,4-dichlorophenyl)ethyl]-3-methylsulfonylpropan-1-amine
CID 54906241
2,4,6-trichloro-N-(2-fluoroethyl)aniline
CID 80694020
4-chloro-2-N-methoxy-1-N-(3-methylsulfonylpropyl)benzene-1,2-diamine
CID 144745117
5-chloro-2-(3-methylsulfonylpropylamino)benzonitrile
CID 62492983
2-chloro-N-(3-methylsulfonylpropyl)-5-(trifluoromethyl)aniline
CID 63190461
6-chloro-2-N-(3-methylsulfonylpropyl)pyridine-2,4-diamine
CID 102809402
N',N'-dimethyl-N-(2,4,6-trichlorophenyl)ethane-1,2-diamine
CID 28992756
2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
CID 106709051

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline?
The IUPAC name of 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline (CID 63190712) is 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline.
What is the SMILES notation for 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline?
The canonical SMILES for 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline is CS(=O)(=O)CCCNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline?
The InChIKey is BWFMGVWPHJSDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO2S/c1-17(15,16)4-2-3-14-10-8(12)5-7(11)6-9(10)13/h5-6,14H,2-4H2,1H3.
What are the key properties of 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline?
2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline has a molecular weight of 316.64 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-(3-methylsulfonylpropyl)aniline is sourced from PubChem (CID 63190712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).