CID 137299438

C21H21F3N4O4S — CID 137299438

IUPAC—
SMILESCOc1ccc(-n2nc(C3CCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-32-17-7-5-16(6-8-17)28-20(29)25-19(26-28)14-9-11-27(12-10-14)33(30,31)18-4-2-3-15(13-18)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H-,25,26,29,30,31)
InChIKeyWPIXELUKUDNRBE-UHFFFAOYSA-N
MW482.48 g/mol
LogP3.37
Rot. Bonds5

About CID 137299438

CID 137299438 (PubChem CID 137299438) has the molecular formula C21H21F3N4O4S and a molecular weight of 482.48 g/mol.

Molecular Properties

Compound NameCID 137299438
PubChem CID137299438
Molecular FormulaC21H21F3N4O4S
Molecular Weight482.48 g/mol
Exact Mass482.12
IUPAC Name—
SMILESCOc1ccc(-n2nc(C3CCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)CC3)[nH]c2=O)cc1
InChIInChI=1S/C21H21F3N4O4S/c1-32-17-7-5-16(6-8-17)28-20(29)25-19(26-28)14-9-11-27(12-10-14)33(30,31)18-4-2-3-15(13-18)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H-,25,26,29,30,31)
InChIKeyWPIXELUKUDNRBE-UHFFFAOYSA-N
XLogP3.37
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137299438?
The IUPAC name of CID 137299438 (CID 137299438) is not available.
What is the SMILES notation for CID 137299438?
The canonical SMILES for CID 137299438 is COc1ccc(-n2nc(C3CCN([S+](=O)([O-])c4cccc(C(F)(F)F)c4)CC3)[nH]c2=O)cc1.
What is the InChIKey of CID 137299438?
The InChIKey is WPIXELUKUDNRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O4S/c1-32-17-7-5-16(6-8-17)28-20(29)25-19(26-28)14-9-11-27(12-10-14)33(30,31)18-4-2-3-15(13-18)21(22,23)24/h2-8,13-14H,9-12H2,1H3,(H-,25,26,29,30,31).
What are the key properties of CID 137299438?
CID 137299438 has a molecular weight of 482.48 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137299438 is sourced from PubChem (CID 137299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).