[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone

C18H16Cl3NOS — CID 121163534

IUPAC[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H16Cl3NOS/c19-12-5-6-14(16(21)11-12)18(23)22-8-7-17(24-10-9-22)13-3-1-2-4-15(13)20/h1-6,11,17H,7-10H2
InChIKeyYIAFVCDIMWNJMW-UHFFFAOYSA-N
MW400.76 g/mol
LogP5.97
Rot. Bonds2

About [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone

[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone (PubChem CID 121163534) has the molecular formula C18H16Cl3NOS and a molecular weight of 400.76 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
PubChem CID121163534
Molecular FormulaC18H16Cl3NOS
Molecular Weight400.76 g/mol
Exact Mass399.00
IUPAC Name[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
SMILESO=C(c1ccc(Cl)cc1Cl)N1CCSC(c2ccccc2Cl)CC1
InChIInChI=1S/C18H16Cl3NOS/c19-12-5-6-14(16(21)11-12)18(23)22-8-7-17(24-10-9-22)13-3-1-2-4-15(13)20/h1-6,11,17H,7-10H2
InChIKeyYIAFVCDIMWNJMW-UHFFFAOYSA-N
XLogP5.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.76
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
7-(2-chlorophenyl)-N-(3-chlorophenyl)-1,4-thiazepane-4-carboxamide
CID 90629872
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
CID 99878642
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073
1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169060
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99878670
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3-nitrophenyl)methanone
CID 90629745
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone (CID 121163534) is [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone is O=C(c1ccc(Cl)cc1Cl)N1CCSC(c2ccccc2Cl)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone?
The InChIKey is YIAFVCDIMWNJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3NOS/c19-12-5-6-14(16(21)11-12)18(23)22-8-7-17(24-10-9-22)13-3-1-2-4-15(13)20/h1-6,11,17H,7-10H2.
What are the key properties of [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone?
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone has a molecular weight of 400.76 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone is sourced from PubChem (CID 121163534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).