CID 134797665

C21H29N3O4S — CID 134797665

IUPAC—
SMILESO=C(C1CCN([S+](=O)([O-])c2ccccc2)CC1)N1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C21H29N3O4S/c25-20-7-4-12-24(20)18-10-13-22(14-11-18)21(26)17-8-15-23(16-9-17)29(27,28)19-5-2-1-3-6-19/h1-3,5-6,17-18H,4,7-16H2
InChIKeyNKFZPBNHZOYEAY-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.92
Rot. Bonds4

About CID 134797665

CID 134797665 (PubChem CID 134797665) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol.

Molecular Properties

Compound NameCID 134797665
PubChem CID134797665
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Name—
SMILESO=C(C1CCN([S+](=O)([O-])c2ccccc2)CC1)N1CCC(N2CCCC2=O)CC1
InChIInChI=1S/C21H29N3O4S/c25-20-7-4-12-24(20)18-10-13-22(14-11-18)21(26)17-8-15-23(16-9-17)29(27,28)19-5-2-1-3-6-19/h1-3,5-6,17-18H,4,7-16H2
InChIKeyNKFZPBNHZOYEAY-UHFFFAOYSA-N
XLogP1.92
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.92
H-Bond Donors ≤ 50
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 134797665?
The IUPAC name of CID 134797665 (CID 134797665) is not available.
What is the SMILES notation for CID 134797665?
The canonical SMILES for CID 134797665 is O=C(C1CCN([S+](=O)([O-])c2ccccc2)CC1)N1CCC(N2CCCC2=O)CC1.
What is the InChIKey of CID 134797665?
The InChIKey is NKFZPBNHZOYEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c25-20-7-4-12-24(20)18-10-13-22(14-11-18)21(26)17-8-15-23(16-9-17)29(27,28)19-5-2-1-3-6-19/h1-3,5-6,17-18H,4,7-16H2.
What are the key properties of CID 134797665?
CID 134797665 has a molecular weight of 419.55 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134797665 is sourced from PubChem (CID 134797665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).