4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

C18H28N2O4S2 — CID 90569365

IUPAC4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H28N2O4S2/c1-15-4-5-17(23-2)18(12-15)26(21,22)20-6-3-11-25-14-16(20)13-19-7-9-24-10-8-19/h4-5,12,16H,3,6-11,13-14H2,1-2H3
InChIKeyZXMJRRXGSZMTQT-UHFFFAOYSA-N
MW400.57 g/mol
LogP1.83
Rot. Bonds5

About 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (PubChem CID 90569365) has the molecular formula C18H28N2O4S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
PubChem CID90569365
Molecular FormulaC18H28N2O4S2
Molecular Weight400.57 g/mol
Exact Mass400.15
IUPAC Name4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESCOc1ccc(C)cc1S(=O)(=O)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C18H28N2O4S2/c1-15-4-5-17(23-2)18(12-15)26(21,22)20-6-3-11-25-14-16(20)13-19-7-9-24-10-8-19/h4-5,12,16H,3,6-11,13-14H2,1-2H3
InChIKeyZXMJRRXGSZMTQT-UHFFFAOYSA-N
XLogP1.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569380
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 97105402
3-(2-methoxy-5-methylphenyl)sulfonyl-2-methyl-1,3-thiazolidine
CID 122331622
2-(benzenesulfonylmethyl)-1-(2-methoxy-5-methylphenyl)sulfonylpyrrolidine
CID 90585735
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
1,4-bis[(2-methoxy-5-methylphenyl)sulfonyl]piperazine
CID 1125110
(4R)-3-(2-methoxy-5-methylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 61142127
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
(2S)-1-(2-methoxy-5-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 8799587
[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]-[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 90569291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (CID 90569365) is 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is COc1ccc(C)cc1S(=O)(=O)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The InChIKey is ZXMJRRXGSZMTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S2/c1-15-4-5-17(23-2)18(12-15)26(21,22)20-6-3-11-25-14-16(20)13-19-7-9-24-10-8-19/h4-5,12,16H,3,6-11,13-14H2,1-2H3.
What are the key properties of 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine has a molecular weight of 400.57 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is sourced from PubChem (CID 90569365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).