N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide

C17H25FN2O3S — CID 97482380

IUPACN-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1COCCC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C17H25FN2O3S/c1-24(21,22)19-16-13-23-11-8-17(16)6-9-20(10-7-17)12-14-2-4-15(18)5-3-14/h2-5,16,19H,6-13H2,1H3/t16-/m1/s1
InChIKeyCYXWJOIIBCWUGA-MRXNPFEDSA-N
MW356.46 g/mol
LogP1.75
Rot. Bonds4

About N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide

N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide (PubChem CID 97482380) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
PubChem CID97482380
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC NameN-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1COCCC12CCN(Cc1ccc(F)cc1)CC2
InChIInChI=1S/C17H25FN2O3S/c1-24(21,22)19-16-13-23-11-8-17(16)6-9-20(10-7-17)12-14-2-4-15(18)5-3-14/h2-5,16,19H,6-13H2,1H3/t16-/m1/s1
InChIKeyCYXWJOIIBCWUGA-MRXNPFEDSA-N
XLogP1.75
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide?
The IUPAC name of N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide (CID 97482380) is N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide.
What is the SMILES notation for N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide?
The canonical SMILES for N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1COCCC12CCN(Cc1ccc(F)cc1)CC2.
What is the InChIKey of N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide?
The InChIKey is CYXWJOIIBCWUGA-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-24(21,22)19-16-13-23-11-8-17(16)6-9-20(10-7-17)12-14-2-4-15(18)5-3-14/h2-5,16,19H,6-13H2,1H3/t16-/m1/s1.
What are the key properties of N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide?
N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide has a molecular weight of 356.46 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-9-[(4-fluorophenyl)methyl]-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide is sourced from PubChem (CID 97482380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).