CID 169106988

C21H21CfN4O4S- — CID 169106988

IUPAC—
SMILESCc1cccc(N(Cc2ccc(-c3nn[c-]o3)cc2)C(=O)N2CCS(=O)(=O)CC2)c1.[Cf]
InChIInChI=1S/C21H21N4O4S.Cf/c1-16-3-2-4-19(13-16)25(21(26)24-9-11-30(27,28)12-10-24)14-17-5-7-18(8-6-17)20-23-22-15-29-20;/h2-8,13H,9-12,14H2,1H3;/q-1;
InChIKeyRZYXMLTWUDYULB-UHFFFAOYSA-N
MW676.49 g/mol
LogP2.70
Rot. Bonds4

About CID 169106988

CID 169106988 (PubChem CID 169106988) has the molecular formula C21H21CfN4O4S- and a molecular weight of 676.49 g/mol.

Molecular Properties

Compound NameCID 169106988
PubChem CID169106988
Molecular FormulaC21H21CfN4O4S-
Molecular Weight676.49 g/mol
Exact Mass674.20
IUPAC Name—
SMILESCc1cccc(N(Cc2ccc(-c3nn[c-]o3)cc2)C(=O)N2CCS(=O)(=O)CC2)c1.[Cf]
InChIInChI=1S/C21H21N4O4S.Cf/c1-16-3-2-4-19(13-16)25(21(26)24-9-11-30(27,28)12-10-24)14-17-5-7-18(8-6-17)20-23-22-15-29-20;/h2-8,13H,9-12,14H2,1H3;/q-1;
InChIKeyRZYXMLTWUDYULB-UHFFFAOYSA-N
XLogP2.70
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 169106988?
The IUPAC name of CID 169106988 (CID 169106988) is not available.
What is the SMILES notation for CID 169106988?
The canonical SMILES for CID 169106988 is Cc1cccc(N(Cc2ccc(-c3nn[c-]o3)cc2)C(=O)N2CCS(=O)(=O)CC2)c1.[Cf].
What is the InChIKey of CID 169106988?
The InChIKey is RZYXMLTWUDYULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N4O4S.Cf/c1-16-3-2-4-19(13-16)25(21(26)24-9-11-30(27,28)12-10-24)14-17-5-7-18(8-6-17)20-23-22-15-29-20;/h2-8,13H,9-12,14H2,1H3;/q-1;.
What are the key properties of CID 169106988?
CID 169106988 has a molecular weight of 676.49 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169106988 is sourced from PubChem (CID 169106988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).