CID 134810820

C17H22F2N2O5S — CID 134810820

IUPAC—
SMILESCOCCN1CCOC2(CCN([S+](=O)([O-])c3ccc(F)cc3F)CC2)C1=O
InChIInChI=1S/C17H22F2N2O5S/c1-25-10-8-20-9-11-26-17(16(20)22)4-6-21(7-5-17)27(23,24)15-3-2-13(18)12-14(15)19/h2-3,12H,4-11H2,1H3
InChIKeyPGTSMDORCXBMQZ-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.21
Rot. Bonds5

About CID 134810820

CID 134810820 (PubChem CID 134810820) has the molecular formula C17H22F2N2O5S and a molecular weight of 404.44 g/mol.

Molecular Properties

Compound NameCID 134810820
PubChem CID134810820
Molecular FormulaC17H22F2N2O5S
Molecular Weight404.44 g/mol
Exact Mass404.12
IUPAC Name—
SMILESCOCCN1CCOC2(CCN([S+](=O)([O-])c3ccc(F)cc3F)CC2)C1=O
InChIInChI=1S/C17H22F2N2O5S/c1-25-10-8-20-9-11-26-17(16(20)22)4-6-21(7-5-17)27(23,24)15-3-2-13(18)12-14(15)19/h2-3,12H,4-11H2,1H3
InChIKeyPGTSMDORCXBMQZ-UHFFFAOYSA-N
XLogP1.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.21
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

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CID 135238382
US10858373, Example 2
CID 135238398
Morpholino[1-(phenylsulfonyl)-4-piperidinyl]methanone
CID 802533
{1-[(4-Fluorophenyl)sulfonyl]piperidin-3-yl}(morpholin-4-yl)methanone
CID 6488366
US10858373, Example 4
CID 135238511
[1-(4-Fluorophenyl)sulfonylpiperidin-4-yl]-morpholin-4-ylmethanone
CID 1327341
CID 134808280
CID 134808280
1-[7-(3-Fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3,3-dimethylbutan-1-one
CID 53164944
N-[1-(2-Fluorobenzenesulfonyl)piperidin-4-YL]-2-methoxy-N-(oxan-4-YL)acetamide
CID 91906153
N-[1-(3,4-Difluorobenzenesulfonyl)piperidin-4-YL]-2-methoxy-N-(oxan-4-YL)acetamide
CID 91906158
N-[1-(3-Fluorobenzenesulfonyl)piperidin-4-YL]-2-methoxy-N-(oxan-4-YL)acetamide
CID 91906159
CID 134798661
CID 134798661

Frequently Asked Questions

What is the IUPAC name of CID 134810820?
The IUPAC name of CID 134810820 (CID 134810820) is not available.
What is the SMILES notation for CID 134810820?
The canonical SMILES for CID 134810820 is COCCN1CCOC2(CCN([S+](=O)([O-])c3ccc(F)cc3F)CC2)C1=O.
What is the InChIKey of CID 134810820?
The InChIKey is PGTSMDORCXBMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O5S/c1-25-10-8-20-9-11-26-17(16(20)22)4-6-21(7-5-17)27(23,24)15-3-2-13(18)12-14(15)19/h2-3,12H,4-11H2,1H3.
What are the key properties of CID 134810820?
CID 134810820 has a molecular weight of 404.44 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134810820 is sourced from PubChem (CID 134810820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).