CID 134790874

C17H24N2O4S — CID 134790874

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(C(C)C)=NO3)C2)c1
InChIInChI=1S/C17H24N2O4S/c1-13(2)16-11-17(23-18-16)8-5-9-19(12-17)24(20,21)15-7-4-6-14(10-15)22-3/h4,6-7,10,13H,5,8-9,11-12H2,1-3H3
InChIKeyYJMHRPJWBMTHIK-UHFFFAOYSA-N
MW352.46 g/mol
LogP2.87
Rot. Bonds4

About CID 134790874

CID 134790874 (PubChem CID 134790874) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol.

Molecular Properties

Compound NameCID 134790874
PubChem CID134790874
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(C(C)C)=NO3)C2)c1
InChIInChI=1S/C17H24N2O4S/c1-13(2)16-11-17(23-18-16)8-5-9-19(12-17)24(20,21)15-7-4-6-14(10-15)22-3/h4,6-7,10,13H,5,8-9,11-12H2,1-3H3
InChIKeyYJMHRPJWBMTHIK-UHFFFAOYSA-N
XLogP2.87
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.87
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 134790874?
The IUPAC name of CID 134790874 (CID 134790874) is not available.
What is the SMILES notation for CID 134790874?
The canonical SMILES for CID 134790874 is COc1cccc([S+](=O)([O-])N2CCCC3(CC(C(C)C)=NO3)C2)c1.
What is the InChIKey of CID 134790874?
The InChIKey is YJMHRPJWBMTHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-13(2)16-11-17(23-18-16)8-5-9-19(12-17)24(20,21)15-7-4-6-14(10-15)22-3/h4,6-7,10,13H,5,8-9,11-12H2,1-3H3.
What are the key properties of CID 134790874?
CID 134790874 has a molecular weight of 352.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790874 is sourced from PubChem (CID 134790874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).