2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate

C33H30N10O10S — CID 70639397

IUPAC2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)c1ccc(CON(O)O)cc1
InChIInChI=1S/C33H30N10O10S/c1-20-7-12-27(35-18-20)54(47,48)40-31-28(53-26-6-4-3-5-25(26)49-2)32(37-29(36-31)23-13-14-34-24(17-23)30-38-41-42-39-30)50-15-16-51-33(44)22-10-8-21(9-11-22)19-52-43(45)46/h3-14,17-18,45-46H,15-16,19H2,1-2H3,(H,36,37,40)(H,38,39,41,42)
InChIKeyWGDUIUSKWAGFNX-UHFFFAOYSA-N
MW758.73 g/mol
LogP3.77
Rot. Bonds16

About 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate

2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate (PubChem CID 70639397) has the molecular formula C33H30N10O10S and a molecular weight of 758.73 g/mol. Its IUPAC name is 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate.

Molecular Properties

Compound Name2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate
PubChem CID70639397
Molecular FormulaC33H30N10O10S
Molecular Weight758.73 g/mol
Exact Mass758.19
IUPAC Name2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)c1ccc(CON(O)O)cc1
InChIInChI=1S/C33H30N10O10S/c1-20-7-12-27(35-18-20)54(47,48)40-31-28(53-26-6-4-3-5-25(26)49-2)32(37-29(36-31)23-13-14-34-24(17-23)30-38-41-42-39-30)50-15-16-51-33(44)22-10-8-21(9-11-22)19-52-43(45)46/h3-14,17-18,45-46H,15-16,19H2,1-2H3,(H,36,37,40)(H,38,39,41,42)
InChIKeyWGDUIUSKWAGFNX-UHFFFAOYSA-N
XLogP3.77
TPSA259.11 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.73
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate with MolForge

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Related Compounds

Clazosentan
CID 6433095
Tezosentan
CID 151174
4-[5-(2-Methoxyphenoxy)-2-morpholin-4-yl-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-4-yl]oxybut-2-ynyl pyridine-2-carboxylate
CID 155519384
N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10210086
N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 10282163
Tezosentan disodium
CID 6918475
Clazosentan Sodium
CID 51346597
N-[5-(2-methoxyphenoxy)-6-(oxolan-2-ylmethoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 9874255
N-[5-(2-methoxyphenoxy)-6-prop-2-enoxy-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 9916759
4-[4-Methoxy-5-(2-methoxy-phenoxy)-6-(5-methyl-pyridine-2-sulfonylamino)-pyrimidin-2-yl]-pyridine-2-carboxylic acid methyl ester
CID 9958841
4-[5-(2-Methoxyphenoxy)-4-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]-6-prop-2-ynoxypyrimidin-2-yl]pyridine-2-carboxamide
CID 10120814
4-[4-Methoxy-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)sulfonylamino]pyrimidin-2-yl]pyridine-2-carboxamide
CID 21200254

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate?
The IUPAC name of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate (CID 70639397) is 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate.
What is the SMILES notation for 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate?
The canonical SMILES for 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCOC(=O)c1ccc(CON(O)O)cc1.
What is the InChIKey of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate?
The InChIKey is WGDUIUSKWAGFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N10O10S/c1-20-7-12-27(35-18-20)54(47,48)40-31-28(53-26-6-4-3-5-25(26)49-2)32(37-29(36-31)23-13-14-34-24(17-23)30-38-41-42-39-30)50-15-16-51-33(44)22-10-8-21(9-11-22)19-52-43(45)46/h3-14,17-18,45-46H,15-16,19H2,1-2H3,(H,36,37,40)(H,38,39,41,42).
What are the key properties of 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate?
2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate has a molecular weight of 758.73 g/mol, XLogP of 3.77, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)sulfonylamino]-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]oxyethyl 4-[(dihydroxyamino)oxymethyl]benzoate is sourced from PubChem (CID 70639397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).