5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one

C19H18F2N2O4S2 — CID 90632024

IUPAC5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCSC(c4cc(F)ccc4F)CC3)cc21
InChIInChI=1S/C19H18F2N2O4S2/c1-22-16-11-13(3-5-17(16)27-19(22)24)29(25,26)23-7-6-18(28-9-8-23)14-10-12(20)2-4-15(14)21/h2-5,10-11,18H,6-9H2,1H3
InChIKeyNNVZHZYSSSYLRH-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.28
Rot. Bonds3

About 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one

5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 90632024) has the molecular formula C19H18F2N2O4S2 and a molecular weight of 440.49 g/mol. Its IUPAC name is 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID90632024
Molecular FormulaC19H18F2N2O4S2
Molecular Weight440.49 g/mol
Exact Mass440.07
IUPAC Name5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2ccc(S(=O)(=O)N3CCSC(c4cc(F)ccc4F)CC3)cc21
InChIInChI=1S/C19H18F2N2O4S2/c1-22-16-11-13(3-5-17(16)27-19(22)24)29(25,26)23-7-6-18(28-9-8-23)14-10-12(20)2-4-15(14)21/h2-5,10-11,18H,6-9H2,1H3
InChIKeyNNVZHZYSSSYLRH-UHFFFAOYSA-N
XLogP3.28
TPSA72.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

7-(2,5-difluorophenyl)-4-(4-methylphenyl)sulfonyl-1,4-thiazepane
CID 90631938
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-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 90593251
4-(2,5-difluorophenyl)sulfonyl-7-(2-fluorophenyl)-1,4-thiazepane
CID 90630456
3-methyl-5-(3-methylsulfonylpyrrolidin-1-yl)sulfonyl-1,3-benzoxazol-2-one
CID 90587052
1-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine
CID 23028687
6-(4-aminopiperidin-1-yl)sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 43556311
3-[1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)sulfonyl]azetidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 121155375
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 99884237
6-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 79411361
5-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 146025140

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one (CID 90632024) is 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2ccc(S(=O)(=O)N3CCSC(c4cc(F)ccc4F)CC3)cc21.
What is the InChIKey of 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is NNVZHZYSSSYLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O4S2/c1-22-16-11-13(3-5-17(16)27-19(22)24)29(25,26)23-7-6-18(28-9-8-23)14-10-12(20)2-4-15(14)21/h2-5,10-11,18H,6-9H2,1H3.
What are the key properties of 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one?
5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 440.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(2,5-difluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 90632024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).