N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

C23H24N4O6S — CID 10140871

IUPACN-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO
InChIInChI=1S/C23H24N4O6S/c1-16(2)17-10-11-20(24-14-17)34(29,30)27-22-21(33-19-9-5-4-8-18(19)31-3)23(26-15-25-22)32-13-7-6-12-28/h4-5,8-11,14-16,28H,12-13H2,1-3H3,(H,25,26,27)
InChIKeyWITCSGJQNAEGBT-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.97
Rot. Bonds9

About N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide

N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (PubChem CID 10140871) has the molecular formula C23H24N4O6S and a molecular weight of 484.53 g/mol. Its IUPAC name is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
PubChem CID10140871
Molecular FormulaC23H24N4O6S
Molecular Weight484.53 g/mol
Exact Mass484.14
IUPAC NameN-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO
InChIInChI=1S/C23H24N4O6S/c1-16(2)17-10-11-20(24-14-17)34(29,30)27-22-21(33-19-9-5-4-8-18(19)31-3)23(26-15-25-22)32-13-7-6-12-28/h4-5,8-11,14-16,28H,12-13H2,1-3H3,(H,25,26,27)
InChIKeyWITCSGJQNAEGBT-UHFFFAOYSA-N
XLogP2.97
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Bosentan
CID 104865
Clazosentan
CID 6433095
Avosentan
CID 9912992
Tezosentan
CID 151174
Bosentan Monohydrate
CID 185462
Pyridin-2-yl-carbamic acid 2-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-ethyl ester
CID 9809919
Pyridin-2-yl-carbamic acid 2-[5-(2-methoxy-phenoxy)-6-(5-methyl-pyridine-2-sulfonylamino)-2-morpholin-4-yl-pyrimidin-4-yloxy]-ethyl ester
CID 9939238
Pyridin-2-yl-carbamic acid 4-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-but-2-ynyl ester
CID 10146640
Pyridin-2-yl-carbamic acid 4-[5-(2-methoxy-phenoxy)-6-(5-methyl-pyridine-2-sulfonylamino)-2-morpholin-4-yl-pyrimidin-4-yloxy]-but-2-ynyl ester
CID 10211781
N-[6-[2-(5-Bromo-pyrimidin-2-yloxy)-ethoxy]-5-(2-methoxy-phenoxy)-2-propyl-pyrimidin-4-yl]-4-tert-butyl-benzenesulfonamide
CID 44381151
Desmethyl Bosentan
CID 6426756
Pyrazin-2-yl-carbamic acid 4-[6-(5-isopropyl-pyridine-2-sulfonylamino)-5-(2-methoxy-phenoxy)-2-morpholin-4-yl-pyrimidin-4-yloxy]-but-2-ynyl ester
CID 44386169

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The IUPAC name of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide (CID 10140871) is N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide.
What is the SMILES notation for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The canonical SMILES for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO.
What is the InChIKey of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
The InChIKey is WITCSGJQNAEGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6S/c1-16(2)17-10-11-20(24-14-17)34(29,30)27-22-21(33-19-9-5-4-8-18(19)31-3)23(26-15-25-22)32-13-7-6-12-28/h4-5,8-11,14-16,28H,12-13H2,1-3H3,(H,25,26,27).
What are the key properties of N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide?
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide has a molecular weight of 484.53 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide is sourced from PubChem (CID 10140871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).