2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline

C16H18ClNO2S — CID 81202555

IUPAC2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
SMILESCc1cc(C)c(CS(=O)(=O)c2ccc(N)c(Cl)c2)c(C)c1
InChIInChI=1S/C16H18ClNO2S/c1-10-6-11(2)14(12(3)7-10)9-21(19,20)13-4-5-16(18)15(17)8-13/h4-8H,9,18H2,1-3H3
InChIKeyKLBIFOPOTJZXRG-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.82
Rot. Bonds3

About 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline

2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline (PubChem CID 81202555) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
PubChem CID81202555
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
SMILESCc1cc(C)c(CS(=O)(=O)c2ccc(N)c(Cl)c2)c(C)c1
InChIInChI=1S/C16H18ClNO2S/c1-10-6-11(2)14(12(3)7-10)9-21(19,20)13-4-5-16(18)15(17)8-13/h4-8H,9,18H2,1-3H3
InChIKeyKLBIFOPOTJZXRG-UHFFFAOYSA-N
XLogP3.82
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-methylsulfonylethylsulfonyl)aniline
CID 81202138
4-[(4-amino-3-chlorophenyl)sulfonylmethyl]phenol
CID 81201929
4-fluoro-2-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192768
4-[(3,4-dichlorophenyl)methylsulfonyl]-2-methylaniline
CID 81181425
2-chloro-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881981
2-chloro-4-[(3-chloro-2-fluorophenyl)methylsulfonyl]aniline
CID 102864660
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
2-chloro-4-[3-(dimethylamino)propylsulfonyl]aniline
CID 114526935
3-(4-amino-3-chlorophenyl)sulfonylpropanenitrile
CID 154164908
2-(4-amino-3-chlorophenyl)sulfonyl-N,N-diethylacetamide
CID 81202146
2-chloro-4-(2-phenylethylsulfonyl)aniline
CID 81201936
4-chloro-2-[(3,4-dichlorophenyl)sulfonylmethyl]aniline
CID 79582724

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The IUPAC name of 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline (CID 81202555) is 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline is Cc1cc(C)c(CS(=O)(=O)c2ccc(N)c(Cl)c2)c(C)c1.
What is the InChIKey of 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
The InChIKey is KLBIFOPOTJZXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-10-6-11(2)14(12(3)7-10)9-21(19,20)13-4-5-16(18)15(17)8-13/h4-8H,9,18H2,1-3H3.
What are the key properties of 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline?
2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline has a molecular weight of 323.85 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81202555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).