CID 134789907

C21H23ClN2O3S — CID 134789907

IUPAC—
SMILESC[S+](=O)([O-])N1CCCC2(Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O3S/c1-28(26,27)23-12-4-11-21(15-23)13-17-5-2-3-6-18(17)14-24(21)20(25)16-7-9-19(22)10-8-16/h2-3,5-10H,4,11-15H2,1H3
InChIKeyXXROFJUOOWFFMJ-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.55
Rot. Bonds2

About CID 134789907

CID 134789907 (PubChem CID 134789907) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol.

Molecular Properties

Compound NameCID 134789907
PubChem CID134789907
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name—
SMILESC[S+](=O)([O-])N1CCCC2(Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H23ClN2O3S/c1-28(26,27)23-12-4-11-21(15-23)13-17-5-2-3-6-18(17)14-24(21)20(25)16-7-9-19(22)10-8-16/h2-3,5-10H,4,11-15H2,1H3
InChIKeyXXROFJUOOWFFMJ-UHFFFAOYSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

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2-amino-1-(1'-benzoylspiro[1,4-dihydroisoquinoline-3,3'-piperidine]-2-yl)ethanone
CID 134787447
CID 134788656
CID 134788656
CID 134788312
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CID 134790084
CID 134790084
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(4-chlorophenyl)-(3-phenyl-1-oxa-9-azaspiro[4.5]dec-2-en-9-yl)methanone
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6-azaspiro[2.5]octan-6-yl-(4-chlorophenyl)methanone
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(4-chlorophenyl)-[1'-(cyclopropylmethyl)spiro[2,4-dihydroquinoline-3,3'-piperidine]-1-yl]methanone
CID 134787655

Frequently Asked Questions

What is the IUPAC name of CID 134789907?
The IUPAC name of CID 134789907 (CID 134789907) is not available.
What is the SMILES notation for CID 134789907?
The canonical SMILES for CID 134789907 is C[S+](=O)([O-])N1CCCC2(Cc3ccccc3CN2C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of CID 134789907?
The InChIKey is XXROFJUOOWFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3S/c1-28(26,27)23-12-4-11-21(15-23)13-17-5-2-3-6-18(17)14-24(21)20(25)16-7-9-19(22)10-8-16/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of CID 134789907?
CID 134789907 has a molecular weight of 418.95 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134789907 is sourced from PubChem (CID 134789907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).