7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane

C19H22FNO3S2 — CID 90630429

IUPAC7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H22FNO3S2/c1-14-7-8-17(24-2)19(13-14)26(22,23)21-10-9-18(25-12-11-21)15-5-3-4-6-16(15)20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyFFBPWVIPYYRIFM-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.01
Rot. Bonds4

About 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane

7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 90630429) has the molecular formula C19H22FNO3S2 and a molecular weight of 395.52 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
PubChem CID90630429
Molecular FormulaC19H22FNO3S2
Molecular Weight395.52 g/mol
Exact Mass395.10
IUPAC Name7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCSC(c2ccccc2F)CC1
InChIInChI=1S/C19H22FNO3S2/c1-14-7-8-17(24-2)19(13-14)26(22,23)21-10-9-18(25-12-11-21)15-5-3-4-6-16(15)20/h3-8,13,18H,9-12H2,1-2H3
InChIKeyFFBPWVIPYYRIFM-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
4-(2,5-dimethoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629604
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
1-(2-methoxy-5-methylphenyl)sulfonyl-5-methyl-1,4-diazepane
CID 82252101
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
1-(2-methoxy-5-methylphenyl)sulfonyl-4-phenylpiperazine
CID 775526
1-(2-methoxy-5-methylphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703855
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane (CID 90630429) is 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane is COc1ccc(C)cc1S(=O)(=O)N1CCSC(c2ccccc2F)CC1.
What is the InChIKey of 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is FFBPWVIPYYRIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3S2/c1-14-7-8-17(24-2)19(13-14)26(22,23)21-10-9-18(25-12-11-21)15-5-3-4-6-16(15)20/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane?
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 395.52 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90630429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).