3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane

C18H25F3N2O2S2 — CID 90569060

IUPAC3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C18H25F3N2O2S2/c19-18(20,21)15-6-4-7-17(12-15)27(24,25)23-10-5-11-26-14-16(23)13-22-8-2-1-3-9-22/h4,6-7,12,16H,1-3,5,8-11,13-14H2
InChIKeyWQSCCXFZYPBSEU-UHFFFAOYSA-N
MW422.54 g/mol
LogP3.69
Rot. Bonds4

About 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane

3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane (PubChem CID 90569060) has the molecular formula C18H25F3N2O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
PubChem CID90569060
Molecular FormulaC18H25F3N2O2S2
Molecular Weight422.54 g/mol
Exact Mass422.13
IUPAC Name3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCSCC1CN1CCCCC1
InChIInChI=1S/C18H25F3N2O2S2/c19-18(20,21)15-6-4-7-17(12-15)27(24,25)23-10-5-11-26-14-16(23)13-22-8-2-1-3-9-22/h4,6-7,12,16H,1-3,5,8-11,13-14H2
InChIKeyWQSCCXFZYPBSEU-UHFFFAOYSA-N
XLogP3.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetic acid
CID 57436798
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
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-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
N-methyl-1-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119990859
3-methyl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-amine
CID 107070709

Frequently Asked Questions

What is the IUPAC name of 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
The IUPAC name of 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane (CID 90569060) is 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane.
What is the SMILES notation for 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
The canonical SMILES for 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCSCC1CN1CCCCC1.
What is the InChIKey of 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
The InChIKey is WQSCCXFZYPBSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2S2/c19-18(20,21)15-6-4-7-17(12-15)27(24,25)23-10-5-11-26-14-16(23)13-22-8-2-1-3-9-22/h4,6-7,12,16H,1-3,5,8-11,13-14H2.
What are the key properties of 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane?
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane has a molecular weight of 422.54 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90569060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).