4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine

C20H27N3O2S2 — CID 71800909

IUPAC4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine
SMILESCn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C20H27N3O2S2/c1-22-13-10-21-20(22)26-15-16-8-11-23(12-9-16)27(24,25)19-7-6-17-4-2-3-5-18(17)14-19/h6-7,10,13-14,16H,2-5,8-9,11-12,15H2,1H3
InChIKeySJXZTUWYIYFGTL-UHFFFAOYSA-N
MW405.59 g/mol
LogP3.49
Rot. Bonds5

About 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine

4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine (PubChem CID 71800909) has the molecular formula C20H27N3O2S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine
PubChem CID71800909
Molecular FormulaC20H27N3O2S2
Molecular Weight405.59 g/mol
Exact Mass405.15
IUPAC Name4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine
SMILESCn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C20H27N3O2S2/c1-22-13-10-21-20(22)26-15-16-8-11-23(12-9-16)27(24,25)19-7-6-17-4-2-3-5-18(17)14-19/h6-7,10,13-14,16H,2-5,8-9,11-12,15H2,1H3
InChIKeySJXZTUWYIYFGTL-UHFFFAOYSA-N
XLogP3.49
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine?
The IUPAC name of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine (CID 71800909) is 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine is Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine?
The InChIKey is SJXZTUWYIYFGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2/c1-22-13-10-21-20(22)26-15-16-8-11-23(12-9-16)27(24,25)19-7-6-17-4-2-3-5-18(17)14-19/h6-7,10,13-14,16H,2-5,8-9,11-12,15H2,1H3.
What are the key properties of 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine?
4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine has a molecular weight of 405.59 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)sulfanylmethyl]-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine is sourced from PubChem (CID 71800909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).