4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline

C16H19NO3S — CID 82178347

IUPAC4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
SMILESCc1ccc(OCCS(=O)(=O)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C16H19NO3S/c1-13-2-8-16(9-3-13)20-10-11-21(18,19)12-14-4-6-15(17)7-5-14/h2-9H,10-12,17H2,1H3
InChIKeyWOQLIHCMNQRNMA-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.57
Rot. Bonds6

About 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline

4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline (PubChem CID 82178347) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline.

Molecular Properties

Compound Name4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
PubChem CID82178347
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline
SMILESCc1ccc(OCCS(=O)(=O)Cc2ccc(N)cc2)cc1
InChIInChI=1S/C16H19NO3S/c1-13-2-8-16(9-3-13)20-10-11-21(18,19)12-14-4-6-15(17)7-5-14/h2-9H,10-12,17H2,1H3
InChIKeyWOQLIHCMNQRNMA-UHFFFAOYSA-N
XLogP2.57
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methylphenoxy)ethylsulfonyl]aniline
CID 39398000
2-[2-(4-methylphenoxy)ethylsulfonyl]acetonitrile
CID 82180986
3-[2-(4-methylphenoxy)ethylsulfonyl]propanoic acid
CID 82180535
2-(4-aminophenyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 119695381
(4-methylphenyl)methyl 2-(4-aminophenoxy)acetate
CID 61321197
2-[4-[[4-(2-acetyloxyethoxy)phenyl]methylsulfonylmethyl]phenoxy]ethyl acetate
CID 67511513
1-(2-methoxyethylsulfonylmethyl)-4-(2,2,2-trifluoroethoxy)benzene
CID 86812646
4-[2-(cyclopentylmethylsulfonyl)ethoxy]aniline
CID 63119751
4-[2-(4-aminophenoxy)ethylsulfonyl]butanoic acid
CID 82183011
1-[4-(2-ethylsulfonylethoxy)phenyl]propan-2-amine
CID 54930795
1-(4-methylphenyl)-N-(4-propoxyphenyl)methanesulfonamide
CID 110776970
butyl 2-[(4-aminophenyl)methylsulfonyl]acetate
CID 82177656

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline?
The IUPAC name of 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline (CID 82178347) is 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline.
What is the SMILES notation for 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline?
The canonical SMILES for 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline is Cc1ccc(OCCS(=O)(=O)Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline?
The InChIKey is WOQLIHCMNQRNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-13-2-8-16(9-3-13)20-10-11-21(18,19)12-14-4-6-15(17)7-5-14/h2-9H,10-12,17H2,1H3.
What are the key properties of 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline?
4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline has a molecular weight of 305.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenoxy)ethylsulfonylmethyl]aniline is sourced from PubChem (CID 82178347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).