4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

C18H28N2O2S2 — CID 90568674

IUPAC4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
SMILESCCc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCC2)cc1
InChIInChI=1S/C18H28N2O2S2/c1-2-16-6-8-18(9-7-16)24(21,22)20-12-5-13-23-15-17(20)14-19-10-3-4-11-19/h6-9,17H,2-5,10-15H2,1H3
InChIKeyQZUBICXUDNMMMM-UHFFFAOYSA-N
MW368.57 g/mol
LogP2.84
Rot. Bonds5

About 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90568674) has the molecular formula C18H28N2O2S2 and a molecular weight of 368.57 g/mol. Its IUPAC name is 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90568674
Molecular FormulaC18H28N2O2S2
Molecular Weight368.57 g/mol
Exact Mass368.16
IUPAC Name4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
SMILESCCc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCC2)cc1
InChIInChI=1S/C18H28N2O2S2/c1-2-16-6-8-18(9-7-16)24(21,22)20-12-5-13-23-15-17(20)14-19-10-3-4-11-19/h6-9,17H,2-5,10-15H2,1H3
InChIKeyQZUBICXUDNMMMM-UHFFFAOYSA-N
XLogP2.84
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.57
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 97105402
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569072
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
(2S)-1-(benzenesulfonyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 141334069

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane (CID 90568674) is 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane is CCc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCC2)cc1.
What is the InChIKey of 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is QZUBICXUDNMMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S2/c1-2-16-6-8-18(9-7-16)24(21,22)20-12-5-13-23-15-17(20)14-19-10-3-4-11-19/h6-9,17H,2-5,10-15H2,1H3.
What are the key properties of 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 368.57 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90568674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).