CID 134808971

C21H24N2O4S — CID 134808971

IUPAC—
SMILESO=C1C2CN([S+](=O)([O-])c3ccccc3)CCC2OCCN1Cc1ccccc1
InChIInChI=1S/C21H24N2O4S/c24-21-19-16-23(28(25,26)18-9-5-2-6-10-18)12-11-20(19)27-14-13-22(21)15-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2
InChIKeyGCTWWRUYVVCSAV-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.34
Rot. Bonds4

About CID 134808971

CID 134808971 (PubChem CID 134808971) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol.

Molecular Properties

Compound NameCID 134808971
PubChem CID134808971
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name—
SMILESO=C1C2CN([S+](=O)([O-])c3ccccc3)CCC2OCCN1Cc1ccccc1
InChIInChI=1S/C21H24N2O4S/c24-21-19-16-23(28(25,26)18-9-5-2-6-10-18)12-11-20(19)27-14-13-22(21)15-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2
InChIKeyGCTWWRUYVVCSAV-UHFFFAOYSA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-7-[(2,4-difluorophenyl)methyl]-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134807198
CID 134805913
CID 134805913
CID 134806220
CID 134806220
7-[(2,5-difluorophenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134808263
7-[(2-methylphenyl)methyl]-4-(2-phenylethyl)-3,5a,6,8,9,9a-hexahydro-2H-pyrido[3,4-f][1,4]oxazepin-5-one
CID 134806893
CID 134808949
CID 134808949
CID 134810603
CID 134810603
N-[(3-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 56229181
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 134012689
11-Benzyl-3-[(4-fluorophenyl)sulfonyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 135109742
[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-(3-ethoxyazetidin-1-yl)methanone
CID 53246289
[(3R,6R)-1-(benzenesulfonyl)-6-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 53246518

Frequently Asked Questions

What is the IUPAC name of CID 134808971?
The IUPAC name of CID 134808971 (CID 134808971) is not available.
What is the SMILES notation for CID 134808971?
The canonical SMILES for CID 134808971 is O=C1C2CN([S+](=O)([O-])c3ccccc3)CCC2OCCN1Cc1ccccc1.
What is the InChIKey of CID 134808971?
The InChIKey is GCTWWRUYVVCSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c24-21-19-16-23(28(25,26)18-9-5-2-6-10-18)12-11-20(19)27-14-13-22(21)15-17-7-3-1-4-8-17/h1-10,19-20H,11-16H2.
What are the key properties of CID 134808971?
CID 134808971 has a molecular weight of 400.50 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134808971 is sourced from PubChem (CID 134808971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).