CID 134802505

C22H22N2O3S2 — CID 134802505

IUPAC—
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CCC(N[S+](=O)([O-])c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3S2/c25-22(18-10-8-17(9-11-18)21-7-4-16-28-21)24-14-12-19(13-15-24)23-29(26,27)20-5-2-1-3-6-20/h1-11,16,19H,12-15H2,(H-,23,26,27)
InChIKeyOKCMSMRCPPOHGI-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.21
Rot. Bonds5

About CID 134802505

CID 134802505 (PubChem CID 134802505) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol.

Molecular Properties

Compound NameCID 134802505
PubChem CID134802505
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Name—
SMILESO=C(c1ccc(-c2cccs2)cc1)N1CCC(N[S+](=O)([O-])c2ccccc2)CC1
InChIInChI=1S/C22H22N2O3S2/c25-22(18-10-8-17(9-11-18)21-7-4-16-28-21)24-14-12-19(13-15-24)23-29(26,27)20-5-2-1-3-6-20/h1-11,16,19H,12-15H2,(H-,23,26,27)
InChIKeyOKCMSMRCPPOHGI-UHFFFAOYSA-N
XLogP4.21
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 134802505?
The IUPAC name of CID 134802505 (CID 134802505) is not available.
What is the SMILES notation for CID 134802505?
The canonical SMILES for CID 134802505 is O=C(c1ccc(-c2cccs2)cc1)N1CCC(N[S+](=O)([O-])c2ccccc2)CC1.
What is the InChIKey of CID 134802505?
The InChIKey is OKCMSMRCPPOHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c25-22(18-10-8-17(9-11-18)21-7-4-16-28-21)24-14-12-19(13-15-24)23-29(26,27)20-5-2-1-3-6-20/h1-11,16,19H,12-15H2,(H-,23,26,27).
What are the key properties of CID 134802505?
CID 134802505 has a molecular weight of 426.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134802505 is sourced from PubChem (CID 134802505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).