CID 134796144

C22H31N3O5S — CID 134796144

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(N4CCOCC4=O)CC3)C2)cc1
InChIInChI=1S/C22H31N3O5S/c1-17-4-6-20(7-5-17)31(28,29)24-10-2-3-18(15-24)22(27)23-11-8-19(9-12-23)25-13-14-30-16-21(25)26/h4-7,18-19H,2-3,8-16H2,1H3
InChIKeyFGCRLTAXICZTBM-UHFFFAOYSA-N
MW449.57 g/mol
LogP1.46
Rot. Bonds4

About CID 134796144

CID 134796144 (PubChem CID 134796144) has the molecular formula C22H31N3O5S and a molecular weight of 449.57 g/mol.

Molecular Properties

Compound NameCID 134796144
PubChem CID134796144
Molecular FormulaC22H31N3O5S
Molecular Weight449.57 g/mol
Exact Mass449.20
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(N4CCOCC4=O)CC3)C2)cc1
InChIInChI=1S/C22H31N3O5S/c1-17-4-6-20(7-5-17)31(28,29)24-10-2-3-18(15-24)22(27)23-11-8-19(9-12-23)25-13-14-30-16-21(25)26/h4-7,18-19H,2-3,8-16H2,1H3
InChIKeyFGCRLTAXICZTBM-UHFFFAOYSA-N
XLogP1.46
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 51.46
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 134796144?
The IUPAC name of CID 134796144 (CID 134796144) is not available.
What is the SMILES notation for CID 134796144?
The canonical SMILES for CID 134796144 is Cc1ccc([S+](=O)([O-])N2CCCC(C(=O)N3CCC(N4CCOCC4=O)CC3)C2)cc1.
What is the InChIKey of CID 134796144?
The InChIKey is FGCRLTAXICZTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S/c1-17-4-6-20(7-5-17)31(28,29)24-10-2-3-18(15-24)22(27)23-11-8-19(9-12-23)25-13-14-30-16-21(25)26/h4-7,18-19H,2-3,8-16H2,1H3.
What are the key properties of CID 134796144?
CID 134796144 has a molecular weight of 449.57 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134796144 is sourced from PubChem (CID 134796144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).