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

C19H21F2NO2S2 — CID 90631992

IUPAC7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
SMILESCCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C19H21F2NO2S2/c1-2-14-3-6-16(7-4-14)26(23,24)22-10-9-19(25-12-11-22)17-13-15(20)5-8-18(17)21/h3-8,13,19H,2,9-12H2,1H3
InChIKeyXZFSDUVXRGNDMI-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.40
Rot. Bonds4

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

7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 90631992) has the molecular formula C19H21F2NO2S2 and a molecular weight of 397.51 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
PubChem CID90631992
Molecular FormulaC19H21F2NO2S2
Molecular Weight397.51 g/mol
Exact Mass397.10
IUPAC Name7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
SMILESCCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C19H21F2NO2S2/c1-2-14-3-6-16(7-4-14)26(23,24)22-10-9-19(25-12-11-22)17-13-15(20)5-8-18(17)21/h3-8,13,19H,2,9-12H2,1H3
InChIKeyXZFSDUVXRGNDMI-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90631954
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-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
1-(3,4-difluorophenyl)-4-(4-ethylphenyl)sulfonylpiperazine
CID 113081413
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 7601399
1-[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 121163818

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane (CID 90631992) is 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane is CCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is XZFSDUVXRGNDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S2/c1-2-14-3-6-16(7-4-14)26(23,24)22-10-9-19(25-12-11-22)17-13-15(20)5-8-18(17)21/h3-8,13,19H,2,9-12H2,1H3.
What are the key properties of 7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane?
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 397.51 g/mol, XLogP of 4.40, 4 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-ethylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90631992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).