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

C28H30N2O3S — CID 167476156

IUPAC4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSN1Cc2cccc(-c3ccc(C4CCCCC4)cc3)c2C1
InChIInChI=1S/C28H30N2O3S/c1-33-27-16-22(28(31)32)14-15-26(27)29-34-30-17-23-8-5-9-24(25(23)18-30)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h5,8-16,19,29H,2-4,6-7,17-18H2,1H3,(H,31,32)
InChIKeyBJMJQFGZRPPYGB-UHFFFAOYSA-N
MW474.63 g/mol
LogP7.10
Rot. Bonds7

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

4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476156) has the molecular formula C28H30N2O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476156
Molecular FormulaC28H30N2O3S
Molecular Weight474.63 g/mol
Exact Mass474.20
IUPAC Name4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSN1Cc2cccc(-c3ccc(C4CCCCC4)cc3)c2C1
InChIInChI=1S/C28H30N2O3S/c1-33-27-16-22(28(31)32)14-15-26(27)29-34-30-17-23-8-5-9-24(25(23)18-30)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h5,8-16,19,29H,2-4,6-7,17-18H2,1H3,(H,31,32)
InChIKeyBJMJQFGZRPPYGB-UHFFFAOYSA-N
XLogP7.10
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 57.10
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-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476538
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid
CID 167475359
4-[[2-(4-cyclohexylphenyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167475401
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
4-[[3-[4-(4,4-difluorocyclohexyl)phenyl]-2-fluorophenyl]sulfonylamino]-3-methoxybenzoic acid
CID 167476551
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 168726490
methyl 4-[[4-(4-cyclohexylphenyl)-3-fluorophenyl]sulfonylamino]-3-methoxybenzoate
CID 167476700
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438
3-methoxy-4-[[2-[4-(4-phenylcyclohexyl)phenyl]-1,3-thiazol-5-yl]sulfonylamino]benzoic acid
CID 167475722
4-[2-[6-(6-cyclohexylnaphthalen-2-yl)-5-methylidene-4H-pyridin-2-yl]ethylamino]-3-methoxybenzoic acid
CID 176970362

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid (CID 167476156) is 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSN1Cc2cccc(-c3ccc(C4CCCCC4)cc3)c2C1.
What is the InChIKey of 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is BJMJQFGZRPPYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3S/c1-33-27-16-22(28(31)32)14-15-26(27)29-34-30-17-23-8-5-9-24(25(23)18-30)21-12-10-20(11-13-21)19-6-3-2-4-7-19/h5,8-16,19,29H,2-4,6-7,17-18H2,1H3,(H,31,32).
What are the key properties of 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid?
4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 474.63 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).