9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

C22H26FN3O3S — CID 3233079

IUPAC9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C22H26FN3O3S/c23-18-6-4-7-19(16-18)24-21(27)25-13-5-10-22(17-25)11-14-26(15-12-22)30(28,29)20-8-2-1-3-9-20/h1-4,6-9,16H,5,10-15,17H2,(H,24,27)
InChIKeyVWYPLNZKMAOVGZ-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.92
Rot. Bonds3

About 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide

9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (PubChem CID 3233079) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.

Molecular Properties

Compound Name9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
PubChem CID3233079
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC Name9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C22H26FN3O3S/c23-18-6-4-7-19(16-18)24-21(27)25-13-5-10-22(17-25)11-14-26(15-12-22)30(28,29)20-8-2-1-3-9-20/h1-4,6-9,16H,5,10-15,17H2,(H,24,27)
InChIKeyVWYPLNZKMAOVGZ-UHFFFAOYSA-N
XLogP3.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The IUPAC name of 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide (CID 3233079) is 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide.
What is the SMILES notation for 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The canonical SMILES for 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is O=C(Nc1cccc(F)c1)N1CCCC2(CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
The InChIKey is VWYPLNZKMAOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c23-18-6-4-7-19(16-18)24-21(27)25-13-5-10-22(17-25)11-14-26(15-12-22)30(28,29)20-8-2-1-3-9-20/h1-4,6-9,16H,5,10-15,17H2,(H,24,27).
What are the key properties of 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide?
9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-N-(3-fluorophenyl)-2,9-diazaspiro[5.5]undecane-2-carboxamide is sourced from PubChem (CID 3233079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).