N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide

C23H18ClFN2O2S — CID 118726255

IUPACN-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide
SMILESO=C1CC(Sc2ccc(F)cc2Cl)N1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18ClFN2O2S/c24-18-13-17(25)11-12-19(18)30-21-14-20(28)27(21)23(29)26-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21-22H,14H2,(H,26,29)
InChIKeyPXLIAXWNKCCGAO-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.63
Rot. Bonds5

About N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide

N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide (PubChem CID 118726255) has the molecular formula C23H18ClFN2O2S and a molecular weight of 440.93 g/mol. Its IUPAC name is N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide
PubChem CID118726255
Molecular FormulaC23H18ClFN2O2S
Molecular Weight440.93 g/mol
Exact Mass440.08
IUPAC NameN-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide
SMILESO=C1CC(Sc2ccc(F)cc2Cl)N1C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H18ClFN2O2S/c24-18-13-17(25)11-12-19(18)30-21-14-20(28)27(21)23(29)26-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21-22H,14H2,(H,26,29)
InChIKeyPXLIAXWNKCCGAO-UHFFFAOYSA-N
XLogP5.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide?
The IUPAC name of N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide (CID 118726255) is N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide.
What is the SMILES notation for N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide?
The canonical SMILES for N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide is O=C1CC(Sc2ccc(F)cc2Cl)N1C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide?
The InChIKey is PXLIAXWNKCCGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2S/c24-18-13-17(25)11-12-19(18)30-21-14-20(28)27(21)23(29)26-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-13,21-22H,14H2,(H,26,29).
What are the key properties of N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide?
N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-(2-chloro-4-fluorophenyl)sulfanyl-4-oxoazetidine-1-carboxamide is sourced from PubChem (CID 118726255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).