[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone

C19H18ClF2NO3S2 — CID 99878642

IUPAC[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccccc1S(=O)(=O)C(F)F)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C19H18ClF2NO3S2/c20-15-7-3-1-5-13(15)16-9-10-23(11-12-27-16)18(24)14-6-2-4-8-17(14)28(25,26)19(21)22/h1-8,16,19H,9-12H2/t16-/m1/s1
InChIKeyXDDBJJZNNJQCSR-MRXNPFEDSA-N
MW445.94 g/mol
LogP4.66
Rot. Bonds4

About [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone (PubChem CID 99878642) has the molecular formula C19H18ClF2NO3S2 and a molecular weight of 445.94 g/mol. Its IUPAC name is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
PubChem CID99878642
Molecular FormulaC19H18ClF2NO3S2
Molecular Weight445.94 g/mol
Exact Mass445.04
IUPAC Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone
SMILESO=C(c1ccccc1S(=O)(=O)C(F)F)N1CCS[C@@H](c2ccccc2Cl)CC1
InChIInChI=1S/C19H18ClF2NO3S2/c20-15-7-3-1-5-13(15)16-9-10-23(11-12-27-16)18(24)14-6-2-4-8-17(14)28(25,26)19(21)22/h1-8,16,19H,9-12H2/t16-/m1/s1
InChIKeyXDDBJJZNNJQCSR-MRXNPFEDSA-N
XLogP4.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(difluoromethylsulfonyl)phenyl]-[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90630266
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,3,4-trifluorophenyl)methanone
CID 99878673
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
[(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
[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methyltriazol-4-yl)methanone
CID 99878552
1,3-benzothiazol-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 90629795
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736
1-[(7S)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-(2-fluorophenyl)ethanone
CID 99878582
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
1-benzofuran-2-yl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169073

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone?
The IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone (CID 99878642) is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone.
What is the SMILES notation for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone?
The canonical SMILES for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone is O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCS[C@@H](c2ccccc2Cl)CC1.
What is the InChIKey of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone?
The InChIKey is XDDBJJZNNJQCSR-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18ClF2NO3S2/c20-15-7-3-1-5-13(15)16-9-10-23(11-12-27-16)18(24)14-6-2-4-8-17(14)28(25,26)19(21)22/h1-8,16,19H,9-12H2/t16-/m1/s1.
What are the key properties of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone?
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone has a molecular weight of 445.94 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-[2-(difluoromethylsulfonyl)phenyl]methanone is sourced from PubChem (CID 99878642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).