CID 155225439

C18H24ClN5NaO4S — CID 155225439

IUPAC—
SMILESCCc1cc(Cl)cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1.[Na]
InChIInChI=1S/C18H24ClN5O4S.Na/c1-3-13-8-14(19)10-15(9-13)21-18(25)22-29(26,27)24(16-4-6-28-7-5-16)17-11-20-23(2)12-17;/h8-12,16H,3-7H2,1-2H3,(H2,21,22,25);
InChIKeyPVBVGMJIKVQPRI-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.31
Rot. Bonds6

About CID 155225439

CID 155225439 (PubChem CID 155225439) has the molecular formula C18H24ClN5NaO4S and a molecular weight of 464.93 g/mol.

Molecular Properties

Compound NameCID 155225439
PubChem CID155225439
Molecular FormulaC18H24ClN5NaO4S
Molecular Weight464.93 g/mol
Exact Mass464.11
IUPAC Name—
SMILESCCc1cc(Cl)cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1.[Na]
InChIInChI=1S/C18H24ClN5O4S.Na/c1-3-13-8-14(19)10-15(9-13)21-18(25)22-29(26,27)24(16-4-6-28-7-5-16)17-11-20-23(2)12-17;/h8-12,16H,3-7H2,1-2H3,(H2,21,22,25);
InChIKeyPVBVGMJIKVQPRI-UHFFFAOYSA-N
XLogP2.31
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 155225439?
The IUPAC name of CID 155225439 (CID 155225439) is not available.
What is the SMILES notation for CID 155225439?
The canonical SMILES for CID 155225439 is CCc1cc(Cl)cc(NC(=O)NS(=O)(=O)N(c2cnn(C)c2)C2CCOCC2)c1.[Na].
What is the InChIKey of CID 155225439?
The InChIKey is PVBVGMJIKVQPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O4S.Na/c1-3-13-8-14(19)10-15(9-13)21-18(25)22-29(26,27)24(16-4-6-28-7-5-16)17-11-20-23(2)12-17;/h8-12,16H,3-7H2,1-2H3,(H2,21,22,25);.
What are the key properties of CID 155225439?
CID 155225439 has a molecular weight of 464.93 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155225439 is sourced from PubChem (CID 155225439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).