CID 134787513

C18H19N3O4S — CID 134787513

IUPAC—
SMILESO=C(c1cccnc1)N1CCCC2(COc3ccccc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C18H19N3O4S/c22-17(14-5-3-9-19-11-14)21-10-4-8-18(12-21)13-25-15-6-1-2-7-16(15)26(23,24)20-18/h1-3,5-7,9,11H,4,8,10,12-13H2,(H-,20,23,24)
InChIKeyMCDDOTKSFYSROR-UHFFFAOYSA-N
MW373.43 g/mol
LogP1.64
Rot. Bonds1

About CID 134787513

CID 134787513 (PubChem CID 134787513) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol.

Molecular Properties

Compound NameCID 134787513
PubChem CID134787513
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name—
SMILESO=C(c1cccnc1)N1CCCC2(COc3ccccc3[S+](=O)([O-])N2)C1
InChIInChI=1S/C18H19N3O4S/c22-17(14-5-3-9-19-11-14)21-10-4-8-18(12-21)13-25-15-6-1-2-7-16(15)26(23,24)20-18/h1-3,5-7,9,11H,4,8,10,12-13H2,(H-,20,23,24)
InChIKeyMCDDOTKSFYSROR-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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Related Compounds

US9879032, Example 42
CID 124187738
1-(4-Methoxy-benzenesulfonyl)-4-(pyridine-3-carbonyl)-piperazine-2-carboxylic acid hydroxyamide
CID 10764600
4-methoxy-N-{[1-(3-pyridinylcarbonyl)-3-piperidinyl]methyl}benzenesulfonamide
CID 16187704
2-ethoxy-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 4963791
2-ethoxy-N-(3-morpholin-4-ylsulfonylphenyl)pyridine-3-carboxamide
CID 5012564
US9879032, Example 2
CID 124187733
US9879032, Example 23
CID 124187736
5-fluoro-2-methoxy-N-{5-oxo-2H,3H,4H-pyrido[3,2-f][1,4]oxazepin-7-yl}benzenesulfonamide
CID 124187747
US9879032, Example 17
CID 124187756
US9879032, Example 4
CID 124187876
US9879032, Example 21
CID 124187879
US9879032, Example 36
CID 124187880

Frequently Asked Questions

What is the IUPAC name of CID 134787513?
The IUPAC name of CID 134787513 (CID 134787513) is not available.
What is the SMILES notation for CID 134787513?
The canonical SMILES for CID 134787513 is O=C(c1cccnc1)N1CCCC2(COc3ccccc3[S+](=O)([O-])N2)C1.
What is the InChIKey of CID 134787513?
The InChIKey is MCDDOTKSFYSROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c22-17(14-5-3-9-19-11-14)21-10-4-8-18(12-21)13-25-15-6-1-2-7-16(15)26(23,24)20-18/h1-3,5-7,9,11H,4,8,10,12-13H2,(H-,20,23,24).
What are the key properties of CID 134787513?
CID 134787513 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 134787513 is sourced from PubChem (CID 134787513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).