4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

C16H22F2N2O3S2 — CID 71801925

IUPAC4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C16H22F2N2O3S2/c17-13-8-14(18)10-16(9-13)25(21,22)20-2-1-7-24-12-15(20)11-19-3-5-23-6-4-19/h8-10,15H,1-7,11-12H2
InChIKeyTVQQYDKPCUQCJF-UHFFFAOYSA-N
MW392.49 g/mol
LogP1.79
Rot. Bonds4

About 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (PubChem CID 71801925) has the molecular formula C16H22F2N2O3S2 and a molecular weight of 392.49 g/mol. Its IUPAC name is 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
PubChem CID71801925
Molecular FormulaC16H22F2N2O3S2
Molecular Weight392.49 g/mol
Exact Mass392.10
IUPAC Name4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C16H22F2N2O3S2/c17-13-8-14(18)10-16(9-13)25(21,22)20-2-1-7-24-12-15(20)11-19-3-5-23-6-4-19/h8-10,15H,1-7,11-12H2
InChIKeyTVQQYDKPCUQCJF-UHFFFAOYSA-N
XLogP1.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (CID 71801925) is 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is O=S(=O)(c1cc(F)cc(F)c1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The InChIKey is TVQQYDKPCUQCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O3S2/c17-13-8-14(18)10-16(9-13)25(21,22)20-2-1-7-24-12-15(20)11-19-3-5-23-6-4-19/h8-10,15H,1-7,11-12H2.
What are the key properties of 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine has a molecular weight of 392.49 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is sourced from PubChem (CID 71801925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).