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

C18H19F2NO2S2 — CID 90631938

IUPAC7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C18H19F2NO2S2/c1-13-2-5-15(6-3-13)25(22,23)21-9-8-18(24-11-10-21)16-12-14(19)4-7-17(16)20/h2-7,12,18H,8-11H2,1H3
InChIKeyXVCDYMMODLFMMM-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.14
Rot. Bonds3

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

7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 90631938) has the molecular formula C18H19F2NO2S2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
PubChem CID90631938
Molecular FormulaC18H19F2NO2S2
Molecular Weight383.49 g/mol
Exact Mass383.08
IUPAC Name7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C18H19F2NO2S2/c1-13-2-5-15(6-3-13)25(22,23)21-9-8-18(24-11-10-21)16-12-14(19)4-7-17(16)20/h2-7,12,18H,8-11H2,1H3
InChIKeyXVCDYMMODLFMMM-UHFFFAOYSA-N
XLogP4.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
1-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine
CID 23028687
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-(3-methylphenyl)ethanone
CID 90631691

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane (CID 90631938) is 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane is Cc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is XVCDYMMODLFMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2S2/c1-13-2-5-15(6-3-13)25(22,23)21-9-8-18(24-11-10-21)16-12-14(19)4-7-17(16)20/h2-7,12,18H,8-11H2,1H3.
What are the key properties of 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane?
7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 383.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90631938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).