3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline

C14H13F2NO3S — CID 43519114

IUPAC3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H13F2NO3S/c1-20-13-5-3-11(17)6-9(13)8-21(18,19)14-7-10(15)2-4-12(14)16/h2-7H,8,17H2,1H3
InChIKeyBYZPGNVACDDOLW-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.53
Rot. Bonds4

About 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline

3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline (PubChem CID 43519114) has the molecular formula C14H13F2NO3S and a molecular weight of 313.32 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
PubChem CID43519114
Molecular FormulaC14H13F2NO3S
Molecular Weight313.32 g/mol
Exact Mass313.06
IUPAC Name3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C14H13F2NO3S/c1-20-13-5-3-11(17)6-9(13)8-21(18,19)14-7-10(15)2-4-12(14)16/h2-7H,8,17H2,1H3
InChIKeyBYZPGNVACDDOLW-UHFFFAOYSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
3-[(2-chlorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444174
N-(5-amino-2-methoxyphenyl)-2,5-difluorobenzenesulfonamide
CID 43344398
3-(tert-butylsulfonylmethyl)-4-methoxyaniline
CID 43444347
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
3-[(4-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43444077
4-methoxy-3-[(3-methoxyphenyl)sulfonylmethyl]aniline
CID 43444316
3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
CID 62805699
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
3-(2-amino-2-methylpropyl)-4-methoxyaniline
CID 84665627

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline (CID 43519114) is 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline?
The InChIKey is BYZPGNVACDDOLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3S/c1-20-13-5-3-11(17)6-9(13)8-21(18,19)14-7-10(15)2-4-12(14)16/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline?
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline has a molecular weight of 313.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline is sourced from PubChem (CID 43519114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).