2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide

C21H21FN4O3S — CID 46935697

IUPAC2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccccc3F)c3ccccc3)C2)c1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-19(23-14-25)30(28,29)26-11-16(12-26)20(15-7-3-2-4-8-15)24-21(27)17-9-5-6-10-18(17)22/h2-10,13-14,16,20H,11-12H2,1H3,(H,24,27)
InChIKeyWASDSJUYVXKZJQ-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.35
Rot. Bonds6

About 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide

2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide (PubChem CID 46935697) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide
PubChem CID46935697
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide
SMILESCn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccccc3F)c3ccccc3)C2)c1
InChIInChI=1S/C21H21FN4O3S/c1-25-13-19(23-14-25)30(28,29)26-11-16(12-26)20(15-7-3-2-4-8-15)24-21(27)17-9-5-6-10-18(17)22/h2-10,13-14,16,20H,11-12H2,1H3,(H,24,27)
InChIKeyWASDSJUYVXKZJQ-UHFFFAOYSA-N
XLogP2.35
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide?
The IUPAC name of 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide (CID 46935697) is 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide is Cn1cnc(S(=O)(=O)N2CC(C(NC(=O)c3ccccc3F)c3ccccc3)C2)c1.
What is the InChIKey of 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide?
The InChIKey is WASDSJUYVXKZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-25-13-19(23-14-25)30(28,29)26-11-16(12-26)20(15-7-3-2-4-8-15)24-21(27)17-9-5-6-10-18(17)22/h2-10,13-14,16,20H,11-12H2,1H3,(H,24,27).
What are the key properties of 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide?
2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide has a molecular weight of 428.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[1-(1-methylimidazol-4-yl)sulfonylazetidin-3-yl]-phenylmethyl]benzamide is sourced from PubChem (CID 46935697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).