3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline

C15H15FN2O3S — CID 156859799

IUPAC3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1S(=O)(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C15H15FN2O3S/c1-21-14-5-4-13(17)7-15(14)22(19,20)18-8-10-2-3-12(16)6-11(10)9-18/h2-7H,8-9,17H2,1H3
InChIKeyYJNIMTBEAAIJTF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.12
Rot. Bonds3

About 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline

3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline (PubChem CID 156859799) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline
PubChem CID156859799
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1S(=O)(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C15H15FN2O3S/c1-21-14-5-4-13(17)7-15(14)22(19,20)18-8-10-2-3-12(16)6-11(10)9-18/h2-7H,8-9,17H2,1H3
InChIKeyYJNIMTBEAAIJTF-UHFFFAOYSA-N
XLogP2.12
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.12
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

(3S,4R)-1-(5-amino-2-methoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 107213240
1-(5-fluoro-2-methoxyphenyl)sulfonylpiperidine
CID 849991
3-(4-cyclopropylpiperazin-1-yl)sulfonyl-4-methoxyaniline
CID 61140630
1-(5-amino-2-methoxyphenyl)sulfonyl-1,4-diazepan-5-one
CID 62056952
2-(1,3-dihydroisoindol-2-ylsulfonyl)-4-fluoroaniline
CID 62205363
3-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-ylsulfonyl)-4-methoxyaniline
CID 64575566
1-(5-fluoro-2-methoxyphenyl)sulfonyl-4-phenylpiperazine
CID 1085531
4-(1,3-dihydroisoindol-2-ylsulfonyl)-3-methylaniline
CID 62204285
2-(3-fluoro-4-methoxyphenyl)-1,3-dihydroisoindol-5-amine
CID 43380983
6-methoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 110726130
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]sulfonylaniline
CID 2052121

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline?
The IUPAC name of 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline (CID 156859799) is 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline?
The canonical SMILES for 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline is COc1ccc(N)cc1S(=O)(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline?
The InChIKey is YJNIMTBEAAIJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-21-14-5-4-13(17)7-15(14)22(19,20)18-8-10-2-3-12(16)6-11(10)9-18/h2-7H,8-9,17H2,1H3.
What are the key properties of 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline?
3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline has a molecular weight of 322.36 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-1,3-dihydroisoindol-2-yl)sulfonyl]-4-methoxyaniline is sourced from PubChem (CID 156859799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).