CID 134805048

C21H22F2N2O3S — CID 134805048

IUPAC—
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C21H22F2N2O3S/c22-17-5-1-14(2-6-17)12-24-21(26)16-11-20(15-3-7-18(23)8-4-15)25(13-16)29(27,28)19-9-10-19/h1-8,16,19-20H,9-13H2,(H-,24,26,27,28)/t16-,20-/m1/s1
InChIKeySZXVUFGMXZINDA-OXQOHEQNSA-N
MW420.48 g/mol
LogP3.35
Rot. Bonds6

About CID 134805048

CID 134805048 (PubChem CID 134805048) has the molecular formula C21H22F2N2O3S and a molecular weight of 420.48 g/mol.

Molecular Properties

Compound NameCID 134805048
PubChem CID134805048
Molecular FormulaC21H22F2N2O3S
Molecular Weight420.48 g/mol
Exact Mass420.13
IUPAC Name—
SMILESO=C(NCc1ccc(F)cc1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1
InChIInChI=1S/C21H22F2N2O3S/c22-17-5-1-14(2-6-17)12-24-21(26)16-11-20(15-3-7-18(23)8-4-15)25(13-16)29(27,28)19-9-10-19/h1-8,16,19-20H,9-13H2,(H-,24,26,27,28)/t16-,20-/m1/s1
InChIKeySZXVUFGMXZINDA-OXQOHEQNSA-N
XLogP3.35
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.35
H-Bond Donors ≤ 51
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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(3R)-3-amino-N-(1,1-dioxo-4-phenylthian-4-yl)-4-(2,4,5-trifluorophenyl)butanamide
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N-Benzyl-2-[1-(4-fluorobenzenesulfonyl)pyrrolidin-3-YL]acetamide
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CID 134808110
CID 134808110
3-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzenesulfonamide
CID 76318267
4-fluoro-N-[(4-fluorophenyl)methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzenesulfonamide
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US9656955, Example 128
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US9656955, Example 122
CID 90406340
N-((1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl)methyl)-2-(4-fluorophenyl)acetamide
CID 16919502
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CID 42680125
N-(2,6-difluorobenzyl)-2-(1-((4-fluorophenyl)sulfonyl)piperidin-2-yl)acetamide
CID 44015634

Frequently Asked Questions

What is the IUPAC name of CID 134805048?
The IUPAC name of CID 134805048 (CID 134805048) is not available.
What is the SMILES notation for CID 134805048?
The canonical SMILES for CID 134805048 is O=C(NCc1ccc(F)cc1)[C@@H]1C[C@H](c2ccc(F)cc2)N([S+](=O)([O-])C2CC2)C1.
What is the InChIKey of CID 134805048?
The InChIKey is SZXVUFGMXZINDA-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H22F2N2O3S/c22-17-5-1-14(2-6-17)12-24-21(26)16-11-20(15-3-7-18(23)8-4-15)25(13-16)29(27,28)19-9-10-19/h1-8,16,19-20H,9-13H2,(H-,24,26,27,28)/t16-,20-/m1/s1.
What are the key properties of CID 134805048?
CID 134805048 has a molecular weight of 420.48 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805048 is sourced from PubChem (CID 134805048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).