2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C23H17ClFN3OS — CID 53043246

IUPAC2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2cccc(Cl)c2)C1)Nc1ccc(F)cc1
InChIInChI=1S/C23H17ClFN3OS/c24-16-5-3-4-15(12-16)21-13-23(28-20-7-2-1-6-19(20)27-21)30-14-22(29)26-18-10-8-17(25)9-11-18/h1-12H,13-14H2,(H,26,29)
InChIKeyDYXVAQBODVBLND-UHFFFAOYSA-N
MW437.93 g/mol
LogP6.41
Rot. Bonds4

About 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 53043246) has the molecular formula C23H17ClFN3OS and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID53043246
Molecular FormulaC23H17ClFN3OS
Molecular Weight437.93 g/mol
Exact Mass437.08
IUPAC Name2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSC1=Nc2ccccc2N=C(c2cccc(Cl)c2)C1)Nc1ccc(F)cc1
InChIInChI=1S/C23H17ClFN3OS/c24-16-5-3-4-15(12-16)21-13-23(28-20-7-2-1-6-19(20)27-21)30-14-22(29)26-18-10-8-17(25)9-11-18/h1-12H,13-14H2,(H,26,29)
InChIKeyDYXVAQBODVBLND-UHFFFAOYSA-N
XLogP6.41
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 53043245
N-(4-ethylphenyl)-2-[[2-(4-fluorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 22579083
N-(3-chlorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088884
N-(4-fluorophenyl)-2-[[2-(3-methoxyphenyl)-7,8-dimethyl-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53109627
N-(3-fluorophenyl)-2-[[2-(4-methylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088887
2-[[2-(4-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 53089001
N-(3-acetylphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53088848
N-(1,3-benzodioxol-5-yl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53008467
N-(5-chloro-2-methoxyphenyl)-2-[(2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043236
N-(4-fluoro-3-methylphenyl)-2-[[2-(4-methoxyphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]acetamide
CID 53088960
N-(3,4-dimethylphenyl)-2-[(7,8-dimethyl-2-phenyl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53109417
N-(4-chloro-2-fluorophenyl)-2-[(2-pyridin-2-yl-3H-1,5-benzodiazepin-4-yl)sulfanyl]acetamide
CID 53043593

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 53043246) is 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSC1=Nc2ccccc2N=C(c2cccc(Cl)c2)C1)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is DYXVAQBODVBLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3OS/c24-16-5-3-4-15(12-16)21-13-23(28-20-7-2-1-6-19(20)27-21)30-14-22(29)26-18-10-8-17(25)9-11-18/h1-12H,13-14H2,(H,26,29).
What are the key properties of 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 437.93 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chlorophenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 53043246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).