N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

C23H29FN2O3S — CID 91908256

IUPACN-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCN(Cc1ccccc1)C1CCOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H29FN2O3S/c1-25(18-19-5-3-2-4-6-19)21-11-16-29-23(17-21)12-14-26(15-13-23)30(27,28)22-9-7-20(24)8-10-22/h2-10,21H,11-18H2,1H3
InChIKeySLSUEXXLCFYYIY-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.66
Rot. Bonds5

About N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine

N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (PubChem CID 91908256) has the molecular formula C23H29FN2O3S and a molecular weight of 432.56 g/mol. Its IUPAC name is N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
PubChem CID91908256
Molecular FormulaC23H29FN2O3S
Molecular Weight432.56 g/mol
Exact Mass432.19
IUPAC NameN-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine
SMILESCN(Cc1ccccc1)C1CCOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H29FN2O3S/c1-25(18-19-5-3-2-4-6-19)21-11-16-29-23(17-21)12-14-26(15-13-23)30(27,28)22-9-7-20(24)8-10-22/h2-10,21H,11-18H2,1H3
InChIKeySLSUEXXLCFYYIY-UHFFFAOYSA-N
XLogP3.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The IUPAC name of N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine (CID 91908256) is N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is CN(Cc1ccccc1)C1CCOC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
The InChIKey is SLSUEXXLCFYYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3S/c1-25(18-19-5-3-2-4-6-19)21-11-16-29-23(17-21)12-14-26(15-13-23)30(27,28)22-9-7-20(24)8-10-22/h2-10,21H,11-18H2,1H3.
What are the key properties of N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine?
N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine has a molecular weight of 432.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9-(4-fluorophenyl)sulfonyl-N-methyl-1-oxa-9-azaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 91908256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).