CID 134790036

C18H19N3O4S — CID 134790036

IUPAC—
SMILESO=C(c1ccccc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C18H19N3O4S/c22-17(14-5-2-1-3-6-14)21-11-8-18(9-12-21)13-20-26(23,24)15-7-4-10-19-16(15)25-18/h1-7,10H,8-9,11-13H2,(H-,20,23,24)
InChIKeyGYIUUACYCBTHJD-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.64
Rot. Bonds1

About CID 134790036

CID 134790036 (PubChem CID 134790036) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol.

Molecular Properties

Compound NameCID 134790036
PubChem CID134790036
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name—
SMILESO=C(c1ccccc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2
InChIInChI=1S/C18H19N3O4S/c22-17(14-5-2-1-3-6-14)21-11-8-18(9-12-21)13-20-26(23,24)15-7-4-10-19-16(15)25-18/h1-7,10H,8-9,11-13H2,(H-,20,23,24)
InChIKeyGYIUUACYCBTHJD-UHFFFAOYSA-N
XLogP1.64
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.64
H-Bond Donors ≤ 51
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 134790036?
The IUPAC name of CID 134790036 (CID 134790036) is not available.
What is the SMILES notation for CID 134790036?
The canonical SMILES for CID 134790036 is O=C(c1ccccc1)N1CCC2(CC1)CN[S+](=O)([O-])c1cccnc1O2.
What is the InChIKey of CID 134790036?
The InChIKey is GYIUUACYCBTHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-17(14-5-2-1-3-6-14)21-11-8-18(9-12-21)13-20-26(23,24)15-7-4-10-19-16(15)25-18/h1-7,10H,8-9,11-13H2,(H-,20,23,24).
What are the key properties of CID 134790036?
CID 134790036 has a molecular weight of 373.43 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790036 is sourced from PubChem (CID 134790036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).