CID 134791671

C21H24N2O4S — CID 134791671

IUPAC—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(Cc4ccccc4)=NO3)C2)c1
InChIInChI=1S/C21H24N2O4S/c1-26-19-9-5-10-20(14-19)28(24,25)23-12-6-11-21(16-23)15-18(22-27-21)13-17-7-3-2-4-8-17/h2-5,7-10,14H,6,11-13,15-16H2,1H3
InChIKeyORTHKPQTFDUYRJ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.45
Rot. Bonds5

About CID 134791671

CID 134791671 (PubChem CID 134791671) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol.

Molecular Properties

Compound NameCID 134791671
PubChem CID134791671
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name—
SMILESCOc1cccc([S+](=O)([O-])N2CCCC3(CC(Cc4ccccc4)=NO3)C2)c1
InChIInChI=1S/C21H24N2O4S/c1-26-19-9-5-10-20(14-19)28(24,25)23-12-6-11-21(16-23)15-18(22-27-21)13-17-7-3-2-4-8-17/h2-5,7-10,14H,6,11-13,15-16H2,1H3
InChIKeyORTHKPQTFDUYRJ-UHFFFAOYSA-N
XLogP3.45
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.45
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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Related Compounds

3-benzyl-9-[(4-methoxyphenyl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134794834
CID 134787498
CID 134787498
3-benzyl-9-[(1-methylpyrrol-2-yl)methyl]-1-oxa-2,9-diazaspiro[4.5]dec-2-ene
CID 134795687
CID 134806248
CID 134806248
3-benzyl-8-[(4-chlorophenyl)methyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene
CID 134790998
(5S)-7-[(3-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 97374289
8-[(3-methoxyphenyl)methyl]-4-methyl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 134077366
3-(3-methoxyphenyl)-N-(2-phenylethyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxamide
CID 69322981
CID 137298739
CID 137298739
methyl 5-benzyl-3-[(3-methoxyphenyl)methoxymethyl]-4H-1,2-oxazole-5-carboxylate
CID 163398887
1-[4-[(3-methoxyphenyl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
CID 131649622
1-(3-methyl-1-oxa-2,9-diazaspiro[4.5]dec-2-en-9-yl)-2-phenylethanone
CID 134790728

Frequently Asked Questions

What is the IUPAC name of CID 134791671?
The IUPAC name of CID 134791671 (CID 134791671) is not available.
What is the SMILES notation for CID 134791671?
The canonical SMILES for CID 134791671 is COc1cccc([S+](=O)([O-])N2CCCC3(CC(Cc4ccccc4)=NO3)C2)c1.
What is the InChIKey of CID 134791671?
The InChIKey is ORTHKPQTFDUYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-26-19-9-5-10-20(14-19)28(24,25)23-12-6-11-21(16-23)15-18(22-27-21)13-17-7-3-2-4-8-17/h2-5,7-10,14H,6,11-13,15-16H2,1H3.
What are the key properties of CID 134791671?
CID 134791671 has a molecular weight of 400.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791671 is sourced from PubChem (CID 134791671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).