4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

C19H30N2O4S2 — CID 90569019

IUPAC4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCCC2)cc1OC
InChIInChI=1S/C19H30N2O4S2/c1-24-18-8-7-17(13-19(18)25-2)27(22,23)21-11-6-12-26-15-16(21)14-20-9-4-3-5-10-20/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
InChIKeyHUNVXGYKWMOHMS-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.69
Rot. Bonds6

About 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane

4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90569019) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90569019
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC Name4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCCC2)cc1OC
InChIInChI=1S/C19H30N2O4S2/c1-24-18-8-7-17(13-19(18)25-2)27(22,23)21-11-6-12-26-15-16(21)14-20-9-4-3-5-10-20/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3
InChIKeyHUNVXGYKWMOHMS-UHFFFAOYSA-N
XLogP2.69
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569365
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569072
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
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
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568667

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane (CID 90569019) is 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is COc1ccc(S(=O)(=O)N2CCCSCC2CN2CCCCC2)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is HUNVXGYKWMOHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4S2/c1-24-18-8-7-17(13-19(18)25-2)27(22,23)21-11-6-12-26-15-16(21)14-20-9-4-3-5-10-20/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane?
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 414.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90569019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).