4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide

C16H22FN3O4S — CID 138806856

IUPAC4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide
SMILESCN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC12CCOCC2
InChIInChI=1S/C16H22FN3O4S/c1-19-6-7-20(11-16(19)4-8-24-9-5-16)15(21)13-10-12(25(18,22)23)2-3-14(13)17/h2-3,10H,4-9,11H2,1H3,(H2,18,22,23)
InChIKeyYCLBLDZZRYCAKK-UHFFFAOYSA-N
MW371.43 g/mol
LogP0.41
Rot. Bonds2

About 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide

4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide (PubChem CID 138806856) has the molecular formula C16H22FN3O4S and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide
PubChem CID138806856
Molecular FormulaC16H22FN3O4S
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide
SMILESCN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC12CCOCC2
InChIInChI=1S/C16H22FN3O4S/c1-19-6-7-20(11-16(19)4-8-24-9-5-16)15(21)13-10-12(25(18,22)23)2-3-14(13)17/h2-3,10H,4-9,11H2,1H3,(H2,18,22,23)
InChIKeyYCLBLDZZRYCAKK-UHFFFAOYSA-N
XLogP0.41
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-3-(3-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbonyl)benzenesulfonamide
CID 72848716
4-fluoro-3-[(5R)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]benzenesulfonamide
CID 97139609
4-fluoro-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 65388554
4-fluoro-3-(3-propylmorpholine-4-carbonyl)benzenesulfonamide
CID 56862071
3-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-fluorobenzenesulfonamide
CID 56897367
3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
CID 95716407
3-[(3S,4R)-3-amino-4-cyclopropylpyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
CID 133124417
cyclopropyl-[4-(2-fluoro-5-morpholin-4-ylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 32651804
3-[(1S,3R)-3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
CID 133117114
(2,4-difluoro-3-methoxyphenyl)-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methanone
CID 56758942
(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecan-4-yl)-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 138807598
(5-amino-2-fluorophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355036

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide (CID 138806856) is 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide is CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2F)CC12CCOCC2.
What is the InChIKey of 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide?
The InChIKey is YCLBLDZZRYCAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4S/c1-19-6-7-20(11-16(19)4-8-24-9-5-16)15(21)13-10-12(25(18,22)23)2-3-14(13)17/h2-3,10H,4-9,11H2,1H3,(H2,18,22,23).
What are the key properties of 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide?
4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide has a molecular weight of 371.43 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methyl-9-oxa-1,4-diazaspiro[5.5]undecane-4-carbonyl)benzenesulfonamide is sourced from PubChem (CID 138806856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).