CID 134797454

C21H29N3O5S — CID 134797454

IUPAC—
SMILESCc1ccc([S+](=O)([O-])N2CCC(C(=O)N3CCC(N4CCOC4=O)CC3)CC2)cc1
InChIInChI=1S/C21H29N3O5S/c1-16-2-4-19(5-3-16)30(27,28)23-12-6-17(7-13-23)20(25)22-10-8-18(9-11-22)24-14-15-29-21(24)26/h2-5,17-18H,6-15H2,1H3
InChIKeyMPCYJRNUPFUASU-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.05
Rot. Bonds4

About CID 134797454

CID 134797454 (PubChem CID 134797454) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol.

Molecular Properties

Compound NameCID 134797454
PubChem CID134797454
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Name—
SMILESCc1ccc([S+](=O)([O-])N2CCC(C(=O)N3CCC(N4CCOC4=O)CC3)CC2)cc1
InChIInChI=1S/C21H29N3O5S/c1-16-2-4-19(5-3-16)30(27,28)23-12-6-17(7-13-23)20(25)22-10-8-18(9-11-22)24-14-15-29-21(24)26/h2-5,17-18H,6-15H2,1H3
InChIKeyMPCYJRNUPFUASU-UHFFFAOYSA-N
XLogP2.05
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.05
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 134797454?
The IUPAC name of CID 134797454 (CID 134797454) is not available.
What is the SMILES notation for CID 134797454?
The canonical SMILES for CID 134797454 is Cc1ccc([S+](=O)([O-])N2CCC(C(=O)N3CCC(N4CCOC4=O)CC3)CC2)cc1.
What is the InChIKey of CID 134797454?
The InChIKey is MPCYJRNUPFUASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-16-2-4-19(5-3-16)30(27,28)23-12-6-17(7-13-23)20(25)22-10-8-18(9-11-22)24-14-15-29-21(24)26/h2-5,17-18H,6-15H2,1H3.
What are the key properties of CID 134797454?
CID 134797454 has a molecular weight of 435.55 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797454 is sourced from PubChem (CID 134797454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).