4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide

C16H19FN4O4S — CID 72838567

IUPAC4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)N2CCCOC(Cn3cccn3)C2)c1
InChIInChI=1S/C16H19FN4O4S/c17-15-4-3-13(26(18,23)24)9-14(15)16(22)20-6-2-8-25-12(10-20)11-21-7-1-5-19-21/h1,3-5,7,9,12H,2,6,8,10-11H2,(H2,18,23,24)
InChIKeyVKGVWABCLPSOPA-UHFFFAOYSA-N
MW382.42 g/mol
LogP0.60
Rot. Bonds4

About 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide

4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide (PubChem CID 72838567) has the molecular formula C16H19FN4O4S and a molecular weight of 382.42 g/mol. Its IUPAC name is 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
PubChem CID72838567
Molecular FormulaC16H19FN4O4S
Molecular Weight382.42 g/mol
Exact Mass382.11
IUPAC Name4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(F)c(C(=O)N2CCCOC(Cn3cccn3)C2)c1
InChIInChI=1S/C16H19FN4O4S/c17-15-4-3-13(26(18,23)24)9-14(15)16(22)20-6-2-8-25-12(10-20)11-21-7-1-5-19-21/h1,3-5,7,9,12H,2,6,8,10-11H2,(H2,18,23,24)
InChIKeyVKGVWABCLPSOPA-UHFFFAOYSA-N
XLogP0.60
TPSA107.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-aminophenyl)-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]methanone;dihydrochloride
CID 119881009
[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(3,4,7-trimethyl-1H-indol-2-yl)methanone
CID 97134757
(2,6-dimethoxy-3-pyridinyl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 99991440
(5-cyclopropyl-1,2-oxazol-3-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126446370
4-methyl-3-[(2R)-2-methyl-1,4-oxazepane-4-carbonyl]benzenesulfonamide
CID 124606077
4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]-2H-phthalazin-1-one
CID 77098456
(5-methyl-1-pyridin-2-ylpyrazol-4-yl)-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 126442055
[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 99982136
2-[4-(2-aminoethoxy)phenyl]-1-[(2R)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
CID 126436592
3-[(4R)-4-aminoazepane-1-carbonyl]-4-fluorobenzenesulfonamide
CID 95716407
2-(3,4-difluorophenoxy)-1-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]ethanone
CID 138026114
[2-(pyrazol-1-ylmethyl)morpholin-4-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 155946961

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide (CID 72838567) is 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide is NS(=O)(=O)c1ccc(F)c(C(=O)N2CCCOC(Cn3cccn3)C2)c1.
What is the InChIKey of 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
The InChIKey is VKGVWABCLPSOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O4S/c17-15-4-3-13(26(18,23)24)9-14(15)16(22)20-6-2-8-25-12(10-20)11-21-7-1-5-19-21/h1,3-5,7,9,12H,2,6,8,10-11H2,(H2,18,23,24).
What are the key properties of 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide?
4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide has a molecular weight of 382.42 g/mol, XLogP of 0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]benzenesulfonamide is sourced from PubChem (CID 72838567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).