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

C22H27NO2S2 — CID 90631498

IUPAC7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCS1
InChIInChI=1S/C22H27NO2S2/c1-17-6-2-5-9-21(17)22-12-13-23(14-15-26-22)27(24,25)20-11-10-18-7-3-4-8-19(18)16-20/h2,5-6,9-11,16,22H,3-4,7-8,12-15H2,1H3
InChIKeyFGFWAJIRIZPFLY-UHFFFAOYSA-N
MW401.60 g/mol
LogP4.74
Rot. Bonds3

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

7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane (PubChem CID 90631498) has the molecular formula C22H27NO2S2 and a molecular weight of 401.60 g/mol. Its IUPAC name is 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane.

Molecular Properties

Compound Name7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
PubChem CID90631498
Molecular FormulaC22H27NO2S2
Molecular Weight401.60 g/mol
Exact Mass401.15
IUPAC Name7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane
SMILESCc1ccccc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCS1
InChIInChI=1S/C22H27NO2S2/c1-17-6-2-5-9-21(17)22-12-13-23(14-15-26-22)27(24,25)20-11-10-18-7-3-4-8-19(18)16-20/h2,5-6,9-11,16,22H,3-4,7-8,12-15H2,1H3
InChIKeyFGFWAJIRIZPFLY-UHFFFAOYSA-N
XLogP4.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
7-(2-methylphenyl)-4-(4-phenylphenyl)sulfonyl-1,4-thiazepane
CID 121163765
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631515
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
4-(2-methyl-5-nitrophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631470
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-amine
CID 28804108
4-(1H-imidazol-5-ylsulfonyl)-7-(2-methylphenyl)-1,4-thiazepane
CID 90631518
3-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-2-one
CID 110657262
1-[(2-methylphenyl)methyl]-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 113073947
N-methyl-N-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanesulfonamide
CID 48737336
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidin-4-yl]methanone
CID 27840876

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane?
The IUPAC name of 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane (CID 90631498) is 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane.
What is the SMILES notation for 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane?
The canonical SMILES for 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane is Cc1ccccc1C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CCS1.
What is the InChIKey of 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane?
The InChIKey is FGFWAJIRIZPFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2S2/c1-17-6-2-5-9-21(17)22-12-13-23(14-15-26-22)27(24,25)20-11-10-18-7-3-4-8-19(18)16-20/h2,5-6,9-11,16,22H,3-4,7-8,12-15H2,1H3.
What are the key properties of 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane?
7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane has a molecular weight of 401.60 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-1,4-thiazepane is sourced from PubChem (CID 90631498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).