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

C19H21F2NO2S2 — CID 90631954

IUPAC7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)c(C)c1
InChIInChI=1S/C19H21F2NO2S2/c1-13-3-6-19(14(2)11-13)26(23,24)22-8-7-18(25-10-9-22)16-12-15(20)4-5-17(16)21/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyZLKVHGBPFBSQGB-UHFFFAOYSA-N
MW397.51 g/mol
LogP4.45
Rot. Bonds3

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

7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 90631954) has the molecular formula C19H21F2NO2S2 and a molecular weight of 397.51 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
PubChem CID90631954
Molecular FormulaC19H21F2NO2S2
Molecular Weight397.51 g/mol
Exact Mass397.10
IUPAC Name7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
SMILESCc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)c(C)c1
InChIInChI=1S/C19H21F2NO2S2/c1-13-3-6-19(14(2)11-13)26(23,24)22-8-7-18(25-10-9-22)16-12-15(20)4-5-17(16)21/h3-6,11-12,18H,7-10H2,1-2H3
InChIKeyZLKVHGBPFBSQGB-UHFFFAOYSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 54.45
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
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
CID 90632024
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
N-[1-(2,5-difluorophenyl)ethyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 46591322
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane (CID 90631954) is 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane is Cc1ccc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)c(C)c1.
What is the InChIKey of 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is ZLKVHGBPFBSQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2S2/c1-13-3-6-19(14(2)11-13)26(23,24)22-8-7-18(25-10-9-22)16-12-15(20)4-5-17(16)21/h3-6,11-12,18H,7-10H2,1-2H3.
What are the key properties of 7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane?
7-(2,5-difluorophenyl)-4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 397.51 g/mol, XLogP of 4.45, 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-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).