3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide

C18H21FN6O4S — CID 91630002

IUPAC3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide
SMILESO=C1CCCN1Cc1cn(C2CN(C(=O)CNS(=O)(=O)c3cccc(F)c3)C2)nn1
InChIInChI=1S/C18H21FN6O4S/c19-13-3-1-4-16(7-13)30(28,29)20-8-18(27)24-11-15(12-24)25-10-14(21-22-25)9-23-6-2-5-17(23)26/h1,3-4,7,10,15,20H,2,5-6,8-9,11-12H2
InChIKeyGHIFVIFRLXMXNH-UHFFFAOYSA-N
MW436.47 g/mol
LogP-0.10
Rot. Bonds7

About 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide

3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide (PubChem CID 91630002) has the molecular formula C18H21FN6O4S and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide
PubChem CID91630002
Molecular FormulaC18H21FN6O4S
Molecular Weight436.47 g/mol
Exact Mass436.13
IUPAC Name3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide
SMILESO=C1CCCN1Cc1cn(C2CN(C(=O)CNS(=O)(=O)c3cccc(F)c3)C2)nn1
InChIInChI=1S/C18H21FN6O4S/c19-13-3-1-4-16(7-13)30(28,29)20-8-18(27)24-11-15(12-24)25-10-14(21-22-25)9-23-6-2-5-17(23)26/h1,3-4,7,10,15,20H,2,5-6,8-9,11-12H2
InChIKeyGHIFVIFRLXMXNH-UHFFFAOYSA-N
XLogP-0.10
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4S)-4-[4-({[(2-fluoro-5-methylphenyl)sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide
CID 56740375
(4S)-4-[4-({[(2-fluoro-4-methylphenyl)sulfonyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methyl-L-prolinamide
CID 56744327
1-((1-(1-((2-(trifluoromethyl)phenyl)sulfonyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91630039
N-(Cyclopropylmethyl)-1-[1-(3-fluorobenzenesulfonyl)azetidin-3-YL]-1H-1,2,3-triazole-4-carboxamide
CID 91911464
1-((1-(1-(3-(phenylsulfonyl)propanoyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91629998
(E)-1-((1-(1-(styrylsulfonyl)azetidin-3-yl)-1H-1,2,3-triazol-4-yl)methyl)pyrrolidin-2-one
CID 91630029
3-fluoro-N-[4-[4-(pyrrolidine-1-carbonyl)triazol-1-yl]cyclohexyl]benzenesulfonamide
CID 126466337
N,N-diethyl-1-(cis-4-{[(4-fluorophenyl)sulfonyl]amino}cyclohexyl)-1H-1,2,3-triazole-4-carboxamide
CID 25291131
1-[(3R)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 26278895
1-[(3S)-1-(3-fluorophenyl)sulfonylpiperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 26278896
2-fluoro-N-{cis-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]cyclohexyl}benzenesulfonamide
CID 26363324
1-(2-{4-[(2-fluorophenyl)sulfonyl]-1-piperazinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide
CID 26399295

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide (CID 91630002) is 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide is O=C1CCCN1Cc1cn(C2CN(C(=O)CNS(=O)(=O)c3cccc(F)c3)C2)nn1.
What is the InChIKey of 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is GHIFVIFRLXMXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O4S/c19-13-3-1-4-16(7-13)30(28,29)20-8-18(27)24-11-15(12-24)25-10-14(21-22-25)9-23-6-2-5-17(23)26/h1,3-4,7,10,15,20H,2,5-6,8-9,11-12H2.
What are the key properties of 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide?
3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 436.47 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-oxo-2-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]triazol-1-yl]azetidin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 91630002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).