4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

C20H32N2O3S2 — CID 90569386

IUPAC4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCSCC2CN2CCOCC2)cc1
InChIInChI=1S/C20H32N2O3S2/c1-20(2,3)17-5-7-19(8-6-17)27(23,24)22-9-4-14-26-16-18(22)15-21-10-12-25-13-11-21/h5-8,18H,4,9-16H2,1-3H3
InChIKeyCMTBBEZLBIRKRX-UHFFFAOYSA-N
MW412.62 g/mol
LogP2.81
Rot. Bonds4

About 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (PubChem CID 90569386) has the molecular formula C20H32N2O3S2 and a molecular weight of 412.62 g/mol. Its IUPAC name is 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
PubChem CID90569386
Molecular FormulaC20H32N2O3S2
Molecular Weight412.62 g/mol
Exact Mass412.19
IUPAC Name4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCCSCC2CN2CCOCC2)cc1
InChIInChI=1S/C20H32N2O3S2/c1-20(2,3)17-5-7-19(8-6-17)27(23,24)22-9-4-14-26-16-18(22)15-21-10-12-25-13-11-21/h5-8,18H,4,9-16H2,1-3H3
InChIKeyCMTBBEZLBIRKRX-UHFFFAOYSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.62
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 97105402
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
4-[[4-(2-ethoxyphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569380
(4-tert-butylphenyl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041155
4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569365
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
[1-(4-tert-butylphenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115312453

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (CID 90569386) is 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is CC(C)(C)c1ccc(S(=O)(=O)N2CCCSCC2CN2CCOCC2)cc1.
What is the InChIKey of 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The InChIKey is CMTBBEZLBIRKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3S2/c1-20(2,3)17-5-7-19(8-6-17)27(23,24)22-9-4-14-26-16-18(22)15-21-10-12-25-13-11-21/h5-8,18H,4,9-16H2,1-3H3.
What are the key properties of 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine has a molecular weight of 412.62 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is sourced from PubChem (CID 90569386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).