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Clazosentan

C25H23N9O6S — CID 6433095

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO
InChIInChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
InChIKeyLFWCJABOXHSRGC-UHFFFAOYSA-N
MW577.58 g/mol
LogP2.39
Rot. Bonds11

About Clazosentan

Clazosentan (PubChem CID 6433095) has the molecular formula C25H23N9O6S and a molecular weight of 577.58 g/mol. Its IUPAC name is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameClazosentan
PubChem CID6433095
Molecular FormulaC25H23N9O6S
Molecular Weight577.58 g/mol
Exact Mass577.15
IUPAC NameN-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
SMILESCOc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO
InChIInChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34)
InChIKeyLFWCJABOXHSRGC-UHFFFAOYSA-N
XLogP2.39
TPSA200.11 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

5-isopropyl-N-[6-(4-hydroxy-2-butynyloxy)-5-(o-methoxyphenoxy)-4-pyrimidinyl]-2-pyridine sulfonamide
CID 10140871
5-Isopropyl-pyridine-2-sulfonic acid [6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-2-pyridin-4-yl-pyrimidin-4-yl]-amide
CID 10144334
5-Isopropyl-pyridine-2-sulfonic acid [6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-[2,2'']bipyrimidinyl-4-yl]-amide
CID 10144372
N-[6-(4-hydroxybut-2-ynoxy)-5-(2-methoxyphenoxy)-2-morpholin-4-ylpyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10165809
N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-propan-2-ylpyridine-2-sulfonamide
CID 10168195
5-Methyl-pyridine-2-sulfonic acid [6-(4-hydroxy-but-2-ynyloxy)-5-(2-methoxy-phenoxy)-2-methyl-pyrimidin-4-yl]-amide
CID 10205429
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

Frequently Asked Questions

What is the IUPAC name of Clazosentan?
The IUPAC name of Clazosentan (CID 6433095) is N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(2H-tetrazol-5-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide.
What is the SMILES notation for Clazosentan?
The canonical SMILES for Clazosentan is COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO.
What is the InChIKey of Clazosentan?
The InChIKey is LFWCJABOXHSRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N9O6S/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23/h3-10,13-14,35H,11-12H2,1-2H3,(H,28,29,32)(H,30,31,33,34).
What are the key properties of Clazosentan?
Clazosentan has a molecular weight of 577.58 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for Clazosentan is sourced from PubChem (CID 6433095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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