3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid

C19H22N2O4S — CID 167475359

IUPAC3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSN1CCCC(Oc2ccccc2)C1
InChIInChI=1S/C19H22N2O4S/c1-24-18-12-14(19(22)23)9-10-17(18)20-26-21-11-5-8-16(13-21)25-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16,20H,5,8,11,13H2,1H3,(H,22,23)
InChIKeyKRMZNPYJKRDYHL-UHFFFAOYSA-N
MW374.46 g/mol
LogP3.91
Rot. Bonds7

About 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid

3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid (PubChem CID 167475359) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid
PubChem CID167475359
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSN1CCCC(Oc2ccccc2)C1
InChIInChI=1S/C19H22N2O4S/c1-24-18-12-14(19(22)23)9-10-17(18)20-26-21-11-5-8-16(13-21)25-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16,20H,5,8,11,13H2,1H3,(H,22,23)
InChIKeyKRMZNPYJKRDYHL-UHFFFAOYSA-N
XLogP3.91
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
CID 167476178
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
4-[[4-(4-cyclohexylphenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476156
4-[[5-(4-fluorophenyl)-1,3-dihydroisoindol-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476538
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
3-methoxy-4-[(4-phenylpiperidin-1-yl)sulfonylamino]benzoic acid
CID 168726490
4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-(1-methoxycarbonylpiperidin-4-yl)oxybenzoic acid
CID 118929960

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid (CID 167475359) is 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid is COc1cc(C(=O)O)ccc1NSN1CCCC(Oc2ccccc2)C1.
What is the InChIKey of 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid?
The InChIKey is KRMZNPYJKRDYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-24-18-12-14(19(22)23)9-10-17(18)20-26-21-11-5-8-16(13-21)25-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16,20H,5,8,11,13H2,1H3,(H,22,23).
What are the key properties of 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid?
3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid has a molecular weight of 374.46 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(3-phenoxypiperidin-1-yl)sulfanylamino]benzoic acid is sourced from PubChem (CID 167475359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).