4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane

C19H23NO2S3 — CID 90633082

IUPAC4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C19H23NO2S3/c21-25(22,17-8-7-15-4-1-2-5-16(15)14-17)20-10-9-19(24-13-11-20)18-6-3-12-23-18/h3,6-8,12,14,19H,1-2,4-5,9-11,13H2
InChIKeyYHNKCWDYTKVMCB-UHFFFAOYSA-N
MW393.60 g/mol
LogP4.50
Rot. Bonds3

About 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane

4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633082) has the molecular formula C19H23NO2S3 and a molecular weight of 393.60 g/mol. Its IUPAC name is 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633082
Molecular FormulaC19H23NO2S3
Molecular Weight393.60 g/mol
Exact Mass393.09
IUPAC Name4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(c1ccc2c(c1)CCCC2)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C19H23NO2S3/c21-25(22,17-8-7-15-4-1-2-5-16(15)14-17)20-10-9-19(24-13-11-20)18-6-3-12-23-18/h3,6-8,12,14,19H,1-2,4-5,9-11,13H2
InChIKeyYHNKCWDYTKVMCB-UHFFFAOYSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
CID 90631498
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-amine
CID 28804108
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanamine
CID 28706848
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
N-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanesulfonamide
CID 48737336
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092

Frequently Asked Questions

What is the IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane (CID 90633082) is 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane is O=S(=O)(c1ccc2c(c1)CCCC2)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is YHNKCWDYTKVMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2S3/c21-25(22,17-8-7-15-4-1-2-5-16(15)14-17)20-10-9-19(24-13-11-20)18-6-3-12-23-18/h3,6-8,12,14,19H,1-2,4-5,9-11,13H2.
What are the key properties of 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane?
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 393.60 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).