2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline

C10H12Cl3NO2S — CID 64629899

IUPAC2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3NO2S/c1-6(5-17(2,15)16)14-10-4-8(12)7(11)3-9(10)13/h3-4,6,14H,5H2,1-2H3
InChIKeyGBRJGGSEHGLNFG-UHFFFAOYSA-N
MW316.64 g/mol
LogP3.49
Rot. Bonds4

About 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline

2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline (PubChem CID 64629899) has the molecular formula C10H12Cl3NO2S and a molecular weight of 316.64 g/mol. Its IUPAC name is 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline.

Molecular Properties

Compound Name2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline
PubChem CID64629899
Molecular FormulaC10H12Cl3NO2S
Molecular Weight316.64 g/mol
Exact Mass314.97
IUPAC Name2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline
SMILESCC(CS(C)(=O)=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C10H12Cl3NO2S/c1-6(5-17(2,15)16)14-10-4-8(12)7(11)3-9(10)13/h3-4,6,14H,5H2,1-2H3
InChIKeyGBRJGGSEHGLNFG-UHFFFAOYSA-N
XLogP3.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-iodo-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64631157
2,4,5-trichloro-N-(4-methylpentan-2-yl)aniline
CID 43101719
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
2-chloro-N-(1-ethylsulfonylpropan-2-yl)-4,5-dimethoxyaniline
CID 115923136
2-chloro-1-N,1-N-dimethyl-4-N-(1-methylsulfonylpropan-2-yl)benzene-1,4-diamine
CID 64631374
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-(1-methylsulfonylpropan-2-yl)-4-propan-2-ylaniline
CID 64631526
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629495
2-methylsulfonyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64630343
2-chloro-N,N-dimethyl-5-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64631355
N-[4-(1-methylsulfonylpropan-2-ylamino)phenyl]acetamide
CID 64630713

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline?
The IUPAC name of 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline (CID 64629899) is 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline.
What is the SMILES notation for 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline?
The canonical SMILES for 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline is CC(CS(C)(=O)=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline?
The InChIKey is GBRJGGSEHGLNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl3NO2S/c1-6(5-17(2,15)16)14-10-4-8(12)7(11)3-9(10)13/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline?
2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline has a molecular weight of 316.64 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trichloro-N-(1-methylsulfonylpropan-2-yl)aniline is sourced from PubChem (CID 64629899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).