CID 69457343

C17H18ClN5NaO3S — CID 69457343

IUPAC—
SMILESCOc1ccc2[nH]c(S(=O)Cc3nccc(N4CCOCC4)c3Cl)nc2n1.[Na]
InChIInChI=1S/C17H18ClN5O3S.Na/c1-25-14-3-2-11-16(21-14)22-17(20-11)27(24)10-12-15(18)13(4-5-19-12)23-6-8-26-9-7-23;/h2-5H,6-10H2,1H3,(H,20,21,22);
InChIKeyMMOZMRQMESOOFS-UHFFFAOYSA-N
MW430.87 g/mol
LogP1.78
Rot. Bonds5

About CID 69457343

CID 69457343 (PubChem CID 69457343) has the molecular formula C17H18ClN5NaO3S and a molecular weight of 430.87 g/mol.

Molecular Properties

Compound NameCID 69457343
PubChem CID69457343
Molecular FormulaC17H18ClN5NaO3S
Molecular Weight430.87 g/mol
Exact Mass430.07
IUPAC Name—
SMILESCOc1ccc2[nH]c(S(=O)Cc3nccc(N4CCOCC4)c3Cl)nc2n1.[Na]
InChIInChI=1S/C17H18ClN5O3S.Na/c1-25-14-3-2-11-16(21-14)22-17(20-11)27(24)10-12-15(18)13(4-5-19-12)23-6-8-26-9-7-23;/h2-5H,6-10H2,1H3,(H,20,21,22);
InChIKeyMMOZMRQMESOOFS-UHFFFAOYSA-N
XLogP1.78
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 69457343?
The IUPAC name of CID 69457343 (CID 69457343) is not available.
What is the SMILES notation for CID 69457343?
The canonical SMILES for CID 69457343 is COc1ccc2[nH]c(S(=O)Cc3nccc(N4CCOCC4)c3Cl)nc2n1.[Na].
What is the InChIKey of CID 69457343?
The InChIKey is MMOZMRQMESOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O3S.Na/c1-25-14-3-2-11-16(21-14)22-17(20-11)27(24)10-12-15(18)13(4-5-19-12)23-6-8-26-9-7-23;/h2-5H,6-10H2,1H3,(H,20,21,22);.
What are the key properties of CID 69457343?
CID 69457343 has a molecular weight of 430.87 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69457343 is sourced from PubChem (CID 69457343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).