4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide

C19H22FNO6S2 — CID 121192664

IUPAC4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)c(OC)c1
InChIInChI=1S/C19H22FNO6S2/c1-26-14-7-8-19(17(13-14)27-2)29(24,25)21-10-9-18(28(22,23)12-11-21)15-5-3-4-6-16(15)20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyPHZKNRUNFWPPRY-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.39
Rot. Bonds5

About 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide

4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 121192664) has the molecular formula C19H22FNO6S2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID121192664
Molecular FormulaC19H22FNO6S2
Molecular Weight443.52 g/mol
Exact Mass443.09
IUPAC Name4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide
SMILESCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)c(OC)c1
InChIInChI=1S/C19H22FNO6S2/c1-26-14-7-8-19(17(13-14)27-2)29(24,25)21-10-9-18(28(22,23)12-11-21)15-5-3-4-6-16(15)20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyPHZKNRUNFWPPRY-UHFFFAOYSA-N
XLogP2.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide with MolForge

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Related Compounds

7-(2-fluorophenyl)-4-(2,4,6-trimethylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192601
2-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzonitrile
CID 121192716
methyl 4-[[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 121192657
7-(2-chlorophenyl)-4-(3-fluoro-4-methoxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121193161
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
1-cyclopropyl-4-(2,4-dimethoxyphenyl)sulfonylpiperazine
CID 110708580
7-(2-fluorophenyl)-4-quinolin-8-ylsulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192622
[1-(2,4-dimethoxyphenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605335
[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 121192306
N-[4-[[(7S)-7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]sulfonyl]phenyl]acetamide
CID 129357224
1-(2,4-dimethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 19684107
1-(2,4-dimethoxyphenyl)sulfonyl-N,N-dimethylpiperidine-4-carboxamide
CID 110350848

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide (CID 121192664) is 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide is COc1ccc(S(=O)(=O)N2CCC(c3ccccc3F)S(=O)(=O)CC2)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is PHZKNRUNFWPPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO6S2/c1-26-14-7-8-19(17(13-14)27-2)29(24,25)21-10-9-18(28(22,23)12-11-21)15-5-3-4-6-16(15)20/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide?
4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 443.52 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 121192664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).