CID 134806220

C22H25FN2O4S — CID 134806220

IUPAC—
SMILESCc1ccccc1[S+](=O)([O-])N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1
InChIInChI=1S/C22H25FN2O4S/c1-16-6-2-5-9-21(16)30(27,28)25-11-10-20-18(15-25)22(26)24(12-13-29-20)14-17-7-3-4-8-19(17)23/h2-9,18,20H,10-15H2,1H3
InChIKeyWQBWSMAIWRTPJD-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.79
Rot. Bonds4

About CID 134806220

CID 134806220 (PubChem CID 134806220) has the molecular formula C22H25FN2O4S and a molecular weight of 432.52 g/mol.

Molecular Properties

Compound NameCID 134806220
PubChem CID134806220
Molecular FormulaC22H25FN2O4S
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name—
SMILESCc1ccccc1[S+](=O)([O-])N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1
InChIInChI=1S/C22H25FN2O4S/c1-16-6-2-5-9-21(16)30(27,28)25-11-10-20-18(15-25)22(26)24(12-13-29-20)14-17-7-3-4-8-19(17)23/h2-9,18,20H,10-15H2,1H3
InChIKeyWQBWSMAIWRTPJD-UHFFFAOYSA-N
XLogP2.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.79
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
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
CID 134808971
CID 134808971
CID 134810603
CID 134810603
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 26292064
N-benzyl-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27826701
N-benzyl-1-(2,5-difluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 38030619
[4-[(4-Fluorophenyl)methyl]-1,4-diazepan-1-yl]-(2-morpholin-4-ylsulfonylphenyl)methanone
CID 40185615
Methyl 3-[benzyl-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]propanoate
CID 55513168
1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 56163516
N-[(3-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-(oxolan-2-ylmethyl)piperidine-3-carboxamide
CID 56229181

Frequently Asked Questions

What is the IUPAC name of CID 134806220?
The IUPAC name of CID 134806220 (CID 134806220) is not available.
What is the SMILES notation for CID 134806220?
The canonical SMILES for CID 134806220 is Cc1ccccc1[S+](=O)([O-])N1CCC2OCCN(Cc3ccccc3F)C(=O)C2C1.
What is the InChIKey of CID 134806220?
The InChIKey is WQBWSMAIWRTPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4S/c1-16-6-2-5-9-21(16)30(27,28)25-11-10-20-18(15-25)22(26)24(12-13-29-20)14-17-7-3-4-8-19(17)23/h2-9,18,20H,10-15H2,1H3.
What are the key properties of CID 134806220?
CID 134806220 has a molecular weight of 432.52 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806220 is sourced from PubChem (CID 134806220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).