2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide

C18H16FN5O3S — CID 121154747

IUPAC2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C18H16FN5O3S/c19-16-6-1-2-7-17(16)28(26,27)21-14-5-3-4-13(10-14)18(25)23-11-15(12-23)24-9-8-20-22-24/h1-10,15,21H,11-12H2
InChIKeyZKLCCLDAVVYBFT-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.92
Rot. Bonds5

About 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide

2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 121154747) has the molecular formula C18H16FN5O3S and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID121154747
Molecular FormulaC18H16FN5O3S
Molecular Weight401.42 g/mol
Exact Mass401.10
IUPAC Name2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CC(n2ccnn2)C1
InChIInChI=1S/C18H16FN5O3S/c19-16-6-1-2-7-17(16)28(26,27)21-14-5-3-4-13(10-14)18(25)23-11-15(12-23)24-9-8-20-22-24/h1-10,15,21H,11-12H2
InChIKeyZKLCCLDAVVYBFT-UHFFFAOYSA-N
XLogP1.92
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-fluoro-N-[3-[3-(triazol-1-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 121150864
N-[3-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 121155112
(3-bromophenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877388
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzenesulfonamide
CID 16944272
(3,5-ditert-butylphenyl)-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 121154730
N-(3-bromophenyl)-2-fluorobenzenesulfonamide
CID 4788445
[4-(triazol-1-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121151178
[4-(3-chlorophenyl)phenyl]-[3-(triazol-1-yl)azetidin-1-yl]methanone
CID 91625226
2,6-difluoro-N-[3-oxo-3-[3-(triazol-1-yl)pyrrolidin-1-yl]propyl]benzenesulfonamide
CID 121150862
N-[4-[3-[(1-cyclopropyl-2-methyl-6-oxo-4-pyridinyl)oxy]azetidine-1-carbonyl]phenyl]-2-fluorobenzenesulfonamide
CID 121155892
(3-chlorophenyl)-[(3R,4R)-3-hydroxy-4-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 126825261
3-fluoro-N-[2-oxo-2-[3-(triazol-1-yl)pyrrolidin-1-yl]ethyl]benzenesulfonamide
CID 121150849

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide (CID 121154747) is 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccccc2F)c1)N1CC(n2ccnn2)C1.
What is the InChIKey of 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is ZKLCCLDAVVYBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O3S/c19-16-6-1-2-7-17(16)28(26,27)21-14-5-3-4-13(10-14)18(25)23-11-15(12-23)24-9-8-20-22-24/h1-10,15,21H,11-12H2.
What are the key properties of 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide?
2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 401.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[3-(triazol-1-yl)azetidine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 121154747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).