4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

C18H28N2O4S2 — CID 90569380

IUPAC4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESCCOc1ccccc1S(=O)(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H28N2O4S2/c1-2-24-17-6-3-4-7-18(17)26(21,22)20-8-5-13-25-15-16(20)14-19-9-11-23-12-10-19/h3-4,6-7,16H,2,5,8-15H2,1H3
InChIKeyGIWKJGNBNJBELR-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.91
Rot. Bonds6

About 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (PubChem CID 90569380) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
PubChem CID90569380
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESCCOc1ccccc1S(=O)(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H28N2O4S2/c1-2-24-17-6-3-4-7-18(17)26(21,22)20-8-5-13-25-15-16(20)14-19-9-11-23-12-10-19/h3-4,6-7,16H,2,5,8-15H2,1H3
InChIKeyGIWKJGNBNJBELR-UHFFFAOYSA-N
XLogP1.91
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (CID 90569380) is 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is CCOc1ccccc1S(=O)(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The InChIKey is GIWKJGNBNJBELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-2-24-17-6-3-4-7-18(17)26(21,22)20-8-5-13-25-15-16(20)14-19-9-11-23-12-10-19/h3-4,6-7,16H,2,5,8-15H2,1H3.
What are the key properties of 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine has a molecular weight of 400.57 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is sourced from PubChem (CID 90569380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).