CID 134787343

C17H22N4O3S — CID 134787343

IUPAC—
SMILESCn1cccc1CN1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C17H22N4O3S/c1-20-9-3-4-14(20)12-21-10-6-17(7-11-21)13-19-25(22,23)15-5-2-8-18-16(15)24-17/h2-5,8-9H,6-7,10-13H2,1H3,(H-,19,22,23)
InChIKeySGYCKPKPXVVEPW-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.34
Rot. Bonds2

About CID 134787343

CID 134787343 (PubChem CID 134787343) has the molecular formula C17H22N4O3S and a molecular weight of 362.45 g/mol.

Molecular Properties

Compound NameCID 134787343
PubChem CID134787343
Molecular FormulaC17H22N4O3S
Molecular Weight362.45 g/mol
Exact Mass362.14
IUPAC Name—
SMILESCn1cccc1CN1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C17H22N4O3S/c1-20-9-3-4-14(20)12-21-10-6-17(7-11-21)13-19-25(22,23)15-5-2-8-18-16(15)24-17/h2-5,8-9H,6-7,10-13H2,1H3,(H-,19,22,23)
InChIKeySGYCKPKPXVVEPW-UHFFFAOYSA-N
XLogP1.34
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 134787343?
The IUPAC name of CID 134787343 (CID 134787343) is not available.
What is the SMILES notation for CID 134787343?
The canonical SMILES for CID 134787343 is Cn1cccc1CN1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2.
What is the InChIKey of CID 134787343?
The InChIKey is SGYCKPKPXVVEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-20-9-3-4-14(20)12-21-10-6-17(7-11-21)13-19-25(22,23)15-5-2-8-18-16(15)24-17/h2-5,8-9H,6-7,10-13H2,1H3,(H-,19,22,23).
What are the key properties of CID 134787343?
CID 134787343 has a molecular weight of 362.45 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787343 is sourced from PubChem (CID 134787343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).