CID 134809730

C28H32N2O4S — CID 134809730

IUPAC—
SMILESCOc1cc2c(cc1OCc1ccccc1)N([S+](=O)([O-])c1cccc(C)c1)CC21CCN(C)CC1
InChIInChI=1S/C28H32N2O4S/c1-21-8-7-11-23(16-21)35(31,32)30-20-28(12-14-29(2)15-13-28)24-17-26(33-3)27(18-25(24)30)34-19-22-9-5-4-6-10-22/h4-11,16-18H,12-15,19-20H2,1-3H3
InChIKeyRCDIMGAKSUGNIT-UHFFFAOYSA-N
MW492.64 g/mol
LogP4.97
Rot. Bonds6

About CID 134809730

CID 134809730 (PubChem CID 134809730) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol.

Molecular Properties

Compound NameCID 134809730
PubChem CID134809730
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name—
SMILESCOc1cc2c(cc1OCc1ccccc1)N([S+](=O)([O-])c1cccc(C)c1)CC21CCN(C)CC1
InChIInChI=1S/C28H32N2O4S/c1-21-8-7-11-23(16-21)35(31,32)30-20-28(12-14-29(2)15-13-28)24-17-26(33-3)27(18-25(24)30)34-19-22-9-5-4-6-10-22/h4-11,16-18H,12-15,19-20H2,1-3H3
InChIKeyRCDIMGAKSUGNIT-UHFFFAOYSA-N
XLogP4.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 134809730?
The IUPAC name of CID 134809730 (CID 134809730) is not available.
What is the SMILES notation for CID 134809730?
The canonical SMILES for CID 134809730 is COc1cc2c(cc1OCc1ccccc1)N([S+](=O)([O-])c1cccc(C)c1)CC21CCN(C)CC1.
What is the InChIKey of CID 134809730?
The InChIKey is RCDIMGAKSUGNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-21-8-7-11-23(16-21)35(31,32)30-20-28(12-14-29(2)15-13-28)24-17-26(33-3)27(18-25(24)30)34-19-22-9-5-4-6-10-22/h4-11,16-18H,12-15,19-20H2,1-3H3.
What are the key properties of CID 134809730?
CID 134809730 has a molecular weight of 492.64 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134809730 is sourced from PubChem (CID 134809730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).