sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate

C29H32N3NaO8S2 — CID 20786362

IUPACsodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1c(C)cc(OCC(=O)[O-])cc1C(C)C.[Na+]
InChIInChI=1S/C29H33N3O8S2.Na/c1-16(2)22-11-21(40-14-26(33)34)10-17(3)28(22)42(36,37)32-25-9-8-20(38-6)12-23(25)31-29(32)41(35)15-24-19(5)27(39-7)18(4)13-30-24;/h8-13,16H,14-15H2,1-7H3,(H,33,34);/q;+1/p-1
InChIKeyVRDNOPLGMMPUFI-UHFFFAOYSA-M
MW637.71 g/mol
LogP0.17
Rot. Bonds11

About sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate

sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate (PubChem CID 20786362) has the molecular formula C29H32N3NaO8S2 and a molecular weight of 637.71 g/mol. Its IUPAC name is sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate.

Molecular Properties

Compound Namesodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate
PubChem CID20786362
Molecular FormulaC29H32N3NaO8S2
Molecular Weight637.71 g/mol
Exact Mass637.15
IUPAC Namesodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate
SMILESCOc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1c(C)cc(OCC(=O)[O-])cc1C(C)C.[Na+]
InChIInChI=1S/C29H33N3O8S2.Na/c1-16(2)22-11-21(40-14-26(33)34)10-17(3)28(22)42(36,37)32-25-9-8-20(38-6)12-23(25)31-29(32)41(35)15-24-19(5)27(39-7)18(4)13-30-24;/h8-13,16H,14-15H2,1-7H3,(H,33,34);/q;+1/p-1
InChIKeyVRDNOPLGMMPUFI-UHFFFAOYSA-M
XLogP0.17
TPSA149.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate?
The IUPAC name of sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate (CID 20786362) is sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate.
What is the SMILES notation for sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate?
The canonical SMILES for sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate is COc1ccc2c(c1)nc(S(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)c1c(C)cc(OCC(=O)[O-])cc1C(C)C.[Na+].
What is the InChIKey of sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate?
The InChIKey is VRDNOPLGMMPUFI-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H33N3O8S2.Na/c1-16(2)22-11-21(40-14-26(33)34)10-17(3)28(22)42(36,37)32-25-9-8-20(38-6)12-23(25)31-29(32)41(35)15-24-19(5)27(39-7)18(4)13-30-24;/h8-13,16H,14-15H2,1-7H3,(H,33,34);/q;+1/p-1.
What are the key properties of sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate?
sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate has a molecular weight of 637.71 g/mol, XLogP of 0.17, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]benzimidazol-1-yl]sulfonyl-3-methyl-5-propan-2-ylphenoxy]acetate is sourced from PubChem (CID 20786362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).