N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline

C16H18ClNO3S — CID 133475336

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2c(Cl)cccc2OC)cc1
InChIInChI=1S/C16H18ClNO3S/c1-3-22(19,20)13-9-7-12(8-10-13)18-11-14-15(17)5-4-6-16(14)21-2/h4-10,18H,3,11H2,1-2H3
InChIKeyOSEBKISSXIECJT-UHFFFAOYSA-N
MW339.84 g/mol
LogP3.75
Rot. Bonds6

About N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline

N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline (PubChem CID 133475336) has the molecular formula C16H18ClNO3S and a molecular weight of 339.84 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline
PubChem CID133475336
Molecular FormulaC16H18ClNO3S
Molecular Weight339.84 g/mol
Exact Mass339.07
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline
SMILESCCS(=O)(=O)c1ccc(NCc2c(Cl)cccc2OC)cc1
InChIInChI=1S/C16H18ClNO3S/c1-3-22(19,20)13-9-7-12(8-10-13)18-11-14-15(17)5-4-6-16(14)21-2/h4-10,18H,3,11H2,1-2H3
InChIKeyOSEBKISSXIECJT-UHFFFAOYSA-N
XLogP3.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-6-methoxyphenyl)methyl]-4-iodoaniline
CID 104815730
5-[(2-chloro-6-methoxyphenyl)methylamino]-1-methylpyridin-2-one
CID 104815922
N-[(2-chloro-6-methoxyphenyl)methyl]-6-nitropyridin-3-amine
CID 103292899
5-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylphenol
CID 107700839
3-chloro-N-(4-ethylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 39829723
4-[(2-chloro-6-methoxyphenyl)methylamino]-2-fluorophenol
CID 104816016
methyl 3-[(2-chloro-6-methoxyphenyl)methylamino]benzoate
CID 115884786
5-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbonitrile
CID 103292558
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 115676191
5-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 103292610
2-amino-4-[(2-chloro-6-methoxyphenyl)methylamino]benzoic acid
CID 103293324
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline (CID 133475336) is N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline is CCS(=O)(=O)c1ccc(NCc2c(Cl)cccc2OC)cc1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline?
The InChIKey is OSEBKISSXIECJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3S/c1-3-22(19,20)13-9-7-12(8-10-13)18-11-14-15(17)5-4-6-16(14)21-2/h4-10,18H,3,11H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline?
N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline has a molecular weight of 339.84 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline is sourced from PubChem (CID 133475336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).