1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine

C21H25BrN2O2S — CID 171525012

IUPAC1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCCc4cc(Br)ccc43)CC2)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-16-5-8-19(9-6-16)27(25,26)24-13-11-23(12-14-24)21-4-2-3-17-15-18(22)7-10-20(17)21/h5-10,15,21H,2-4,11-14H2,1H3
InChIKeyPRLFVHLKBUVUTF-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.14
Rot. Bonds3

About 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine

1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine (PubChem CID 171525012) has the molecular formula C21H25BrN2O2S and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
PubChem CID171525012
Molecular FormulaC21H25BrN2O2S
Molecular Weight449.41 g/mol
Exact Mass448.08
IUPAC Name1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine
SMILESCc1ccc(S(=O)(=O)N2CCN(C3CCCc4cc(Br)ccc43)CC2)cc1
InChIInChI=1S/C21H25BrN2O2S/c1-16-5-8-19(9-6-16)27(25,26)24-13-11-23(12-14-24)21-4-2-3-17-15-18(22)7-10-20(17)21/h5-10,15,21H,2-4,11-14H2,1H3
InChIKeyPRLFVHLKBUVUTF-UHFFFAOYSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6-bromo-3,4-dihydro-2H-quinolin-1-yl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 60537839
8-bromo-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
CID 155299293
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-3,3-difluoropiperidine
CID 169410374
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
[(2S)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 125047542
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582
1-(2-adamantyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 22202118
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
N-(3-bromophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16863431

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine?
The IUPAC name of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine (CID 171525012) is 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine is Cc1ccc(S(=O)(=O)N2CCN(C3CCCc4cc(Br)ccc43)CC2)cc1.
What is the InChIKey of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine?
The InChIKey is PRLFVHLKBUVUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O2S/c1-16-5-8-19(9-6-16)27(25,26)24-13-11-23(12-14-24)21-4-2-3-17-15-18(22)7-10-20(17)21/h5-10,15,21H,2-4,11-14H2,1H3.
What are the key properties of 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine?
1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine has a molecular weight of 449.41 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-4-(4-methylphenyl)sulfonylpiperazine is sourced from PubChem (CID 171525012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).