(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane

C21H27NO2S2 — CID 92502904

IUPAC(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)s1
InChIInChI=1S/C21H27NO2S2/c1-16-10-13-21(25-16)20-9-3-2-6-14-22(20)26(23,24)19-12-11-17-7-4-5-8-18(17)15-19/h10-13,15,20H,2-9,14H2,1H3/t20-/m0/s1
InChIKeyYJFMZTSDEXLQHH-FQEVSTJZSA-N
MW389.59 g/mol
LogP5.24
Rot. Bonds3

About (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane

(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane (PubChem CID 92502904) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane.

Molecular Properties

Compound Name(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
PubChem CID92502904
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
SMILESCc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)s1
InChIInChI=1S/C21H27NO2S2/c1-16-10-13-21(25-16)20-9-3-2-6-14-22(20)26(23,24)19-12-11-17-7-4-5-8-18(17)15-19/h10-13,15,20H,2-9,14H2,1H3/t20-/m0/s1
InChIKeyYJFMZTSDEXLQHH-FQEVSTJZSA-N
XLogP5.24
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.59
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The IUPAC name of (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane (CID 92502904) is (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane.
What is the SMILES notation for (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The canonical SMILES for (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane is Cc1ccc([C@@H]2CCCCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)s1.
What is the InChIKey of (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
The InChIKey is YJFMZTSDEXLQHH-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-16-10-13-21(25-16)20-9-3-2-6-14-22(20)26(23,24)19-12-11-17-7-4-5-8-18(17)15-19/h10-13,15,20H,2-9,14H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane?
(2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane has a molecular weight of 389.59 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-methylthiophen-2-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane is sourced from PubChem (CID 92502904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).