CID 69416718

C28H31N3NaO8S2 — CID 69416718

IUPAC—
SMILESCOc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1S(=O)(=O)c1ccc(OCC(C)(C)C(=O)O)cc1.[Na]
InChIInChI=1S/C28H31N3O8S2.Na/c1-16-13-29-21(17(2)24(16)38-6)14-40(34)27-30-20-11-12-22(37-5)25(23(20)31-27)41(35,36)19-9-7-18(8-10-19)39-15-28(3,4)26(32)33;/h7-13H,14-15H2,1-6H3,(H,30,31)(H,32,33);
InChIKeyGQEPKGGGGLJOBC-UHFFFAOYSA-N
MW624.69 g/mol
LogP3.84
Rot. Bonds11

About CID 69416718

CID 69416718 (PubChem CID 69416718) has the molecular formula C28H31N3NaO8S2 and a molecular weight of 624.69 g/mol.

Molecular Properties

Compound NameCID 69416718
PubChem CID69416718
Molecular FormulaC28H31N3NaO8S2
Molecular Weight624.69 g/mol
Exact Mass624.15
IUPAC Name—
SMILESCOc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1S(=O)(=O)c1ccc(OCC(C)(C)C(=O)O)cc1.[Na]
InChIInChI=1S/C28H31N3O8S2.Na/c1-16-13-29-21(17(2)24(16)38-6)14-40(34)27-30-20-11-12-22(37-5)25(23(20)31-27)41(35,36)19-9-7-18(8-10-19)39-15-28(3,4)26(32)33;/h7-13H,14-15H2,1-6H3,(H,30,31)(H,32,33);
InChIKeyGQEPKGGGGLJOBC-UHFFFAOYSA-N
XLogP3.84
TPSA157.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.69
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
CID 13715123
[2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-yl] 4-fluorobenzenesulfonate
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2,2-Dimethyl-3-[4-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 69416718?
The IUPAC name of CID 69416718 (CID 69416718) is not available.
What is the SMILES notation for CID 69416718?
The canonical SMILES for CID 69416718 is COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1S(=O)(=O)c1ccc(OCC(C)(C)C(=O)O)cc1.[Na].
What is the InChIKey of CID 69416718?
The InChIKey is GQEPKGGGGLJOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O8S2.Na/c1-16-13-29-21(17(2)24(16)38-6)14-40(34)27-30-20-11-12-22(37-5)25(23(20)31-27)41(35,36)19-9-7-18(8-10-19)39-15-28(3,4)26(32)33;/h7-13H,14-15H2,1-6H3,(H,30,31)(H,32,33);.
What are the key properties of CID 69416718?
CID 69416718 has a molecular weight of 624.69 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69416718 is sourced from PubChem (CID 69416718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).