4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid

C22H19FN2O3S — CID 167476538

IUPAC4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSN1Cc2ccc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C22H19FN2O3S/c1-28-21-11-16(22(26)27)6-9-20(21)24-29-25-12-17-3-2-15(10-18(17)13-25)14-4-7-19(23)8-5-14/h2-11,24H,12-13H2,1H3,(H,26,27)
InChIKeyQFEJDTFORFRLSR-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.19
Rot. Bonds6

About 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid

4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476538) has the molecular formula C22H19FN2O3S and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476538
Molecular FormulaC22H19FN2O3S
Molecular Weight410.47 g/mol
Exact Mass410.11
IUPAC Name4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSN1Cc2ccc(-c3ccc(F)cc3)cc2C1
InChIInChI=1S/C22H19FN2O3S/c1-28-21-11-16(22(26)27)6-9-20(21)24-29-25-12-17-3-2-15(10-18(17)13-25)14-4-7-19(23)8-5-14/h2-11,24H,12-13H2,1H3,(H,26,27)
InChIKeyQFEJDTFORFRLSR-UHFFFAOYSA-N
XLogP5.19
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
CID 167476153
4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476156
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid
CID 167475359
3-methoxy-4-[[5-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]thiophen-2-yl]sulfonylamino]benzoic acid
CID 167476357
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
4-[(4-fluoro-2-methylbenzoyl)amino]-3-methoxybenzoic acid
CID 137374056
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
[1-[4-(3,4-dimethoxyphenyl)phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 70424100
3-methoxy-4-[[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475737

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167476538) is 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSN1Cc2ccc(-c3ccc(F)cc3)cc2C1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is QFEJDTFORFRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3S/c1-28-21-11-16(22(26)27)6-9-20(21)24-29-25-12-17-3-2-15(10-18(17)13-25)14-4-7-19(23)8-5-14/h2-11,24H,12-13H2,1H3,(H,26,27).
What are the key properties of 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 410.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).