7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

C18H19ClFNO5S2 — CID 121193161

IUPAC7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1F
InChIInChI=1S/C18H19ClFNO5S2/c1-26-17-7-6-13(12-16(17)20)28(24,25)21-9-8-18(27(22,23)11-10-21)14-4-2-3-5-15(14)19/h2-7,12,18H,8-11H2,1H3
InChIKeyYBKVTEOLZBLNNK-UHFFFAOYSA-N
MW447.94 g/mol
LogP3.04
Rot. Bonds4

About 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide

7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (PubChem CID 121193161) has the molecular formula C18H19ClFNO5S2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
PubChem CID121193161
Molecular FormulaC18H19ClFNO5S2
Molecular Weight447.94 g/mol
Exact Mass447.04
IUPAC Name7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1F
InChIInChI=1S/C18H19ClFNO5S2/c1-26-17-7-6-13(12-16(17)20)28(24,25)21-9-8-18(27(22,23)11-10-21)14-4-2-3-5-15(14)19/h2-7,12,18H,8-11H2,1H3
InChIKeyYBKVTEOLZBLNNK-UHFFFAOYSA-N
XLogP3.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

7-(2-chlorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193126
7-(2-chlorophenyl)-4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-1,4-thiazepane 1,1-dioxide
CID 121193165
7-(2-chlorophenyl)-4-propan-2-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193134
4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
CID 121192664
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
1-(3-fluoro-4-methoxyphenyl)sulfonyl-4-methylsulfonylpiperazine
CID 110818979
7-(2-chlorophenyl)-4-cyclohexylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193152
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 119104374
1-ethyl-4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazine
CID 39730317
7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
(3S)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119993531

Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide (CID 121193161) is 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is COc1ccc(S(=O)(=O)N2CCC(c3ccccc3Cl)S(=O)(=O)CC2)cc1F.
What is the InChIKey of 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is YBKVTEOLZBLNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFNO5S2/c1-26-17-7-6-13(12-16(17)20)28(24,25)21-9-8-18(27(22,23)11-10-21)14-4-2-3-5-15(14)19/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide?
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 447.94 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121193161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).