CID 134806092

C22H26FN3O4S — CID 134806092

IUPAC—
SMILESO=C(NCC1CCOCC1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1
InChIInChI=1S/C22H26FN3O4S/c23-19-5-3-17(4-6-19)21-12-18(22(27)25-13-16-7-10-30-11-8-16)15-26(21)31(28,29)20-2-1-9-24-14-20/h1-6,9,14,16,18,21H,7-8,10-13,15H2,(H-,25,27,28,29)/t18-,21+/m1/s1
InChIKeyXFCCOVDUBUIAMZ-NQIIRXRSSA-N
MW447.53 g/mol
LogP2.73
Rot. Bonds6

About CID 134806092

CID 134806092 (PubChem CID 134806092) has the molecular formula C22H26FN3O4S and a molecular weight of 447.53 g/mol.

Molecular Properties

Compound NameCID 134806092
PubChem CID134806092
Molecular FormulaC22H26FN3O4S
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name—
SMILESO=C(NCC1CCOCC1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1
InChIInChI=1S/C22H26FN3O4S/c23-19-5-3-17(4-6-19)21-12-18(22(27)25-13-16-7-10-30-11-8-16)15-26(21)31(28,29)20-2-1-9-24-14-20/h1-6,9,14,16,18,21H,7-8,10-13,15H2,(H-,25,27,28,29)/t18-,21+/m1/s1
InChIKeyXFCCOVDUBUIAMZ-NQIIRXRSSA-N
XLogP2.73
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
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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N-(2-phenylethyl)-1-(pyridin-3-ylsulfonyl)piperidine-3-carboxamide
CID 3242851
1-(3-Fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201975
1-((4-fluorophenyl)sulfonyl)-N-(3-oxo-3-((pyridin-3-ylmethyl)amino)propyl)piperidine-4-carboxamide
CID 17585150
CID 134805761
CID 134805761
3-{4-[(cyclohexylamino)sulfonyl]phenyl}-N-(3-pyridinylmethyl)propanamide
CID 1090374
N-(2-phenylethyl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 5309593
N-[(2,5-difluorophenyl)methyl]-2-pyridin-3-ylsulfonyl-2-azaspiro[4.5]decane-4-carboxamide
CID 53183522
CID 134806072
CID 134806072
CID 134808763
CID 134808763

Frequently Asked Questions

What is the IUPAC name of CID 134806092?
The IUPAC name of CID 134806092 (CID 134806092) is not available.
What is the SMILES notation for CID 134806092?
The canonical SMILES for CID 134806092 is O=C(NCC1CCOCC1)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1.
What is the InChIKey of CID 134806092?
The InChIKey is XFCCOVDUBUIAMZ-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H26FN3O4S/c23-19-5-3-17(4-6-19)21-12-18(22(27)25-13-16-7-10-30-11-8-16)15-26(21)31(28,29)20-2-1-9-24-14-20/h1-6,9,14,16,18,21H,7-8,10-13,15H2,(H-,25,27,28,29)/t18-,21+/m1/s1.
What are the key properties of CID 134806092?
CID 134806092 has a molecular weight of 447.53 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806092 is sourced from PubChem (CID 134806092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).