1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine

C20H21BrN2O4S2 — CID 39911934

IUPAC1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine
SMILESO=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H21BrN2O4S2/c21-18-6-9-19(10-7-18)28(24,25)22-11-13-23(14-12-22)29(26,27)20-8-5-16-3-1-2-4-17(16)15-20/h1-4,6-7,9-10,15H,5,8,11-14H2
InChIKeyJMKJDDMGZDVSAP-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.07
Rot. Bonds4

About 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine

1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine (PubChem CID 39911934) has the molecular formula C20H21BrN2O4S2 and a molecular weight of 497.44 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine
PubChem CID39911934
Molecular FormulaC20H21BrN2O4S2
Molecular Weight497.44 g/mol
Exact Mass496.01
IUPAC Name1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine
SMILESO=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H21BrN2O4S2/c21-18-6-9-19(10-7-18)28(24,25)22-11-13-23(14-12-22)29(26,27)20-8-5-16-3-1-2-4-17(16)15-20/h1-4,6-7,9-10,15H,5,8,11-14H2
InChIKeyJMKJDDMGZDVSAP-UHFFFAOYSA-N
XLogP3.07
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-methyl-1,4-diazepane
CID 75412961
1-(3,4-dihydronaphthalen-2-ylsulfonyl)-4-(4-fluorophenyl)piperazine
CID 39911950
1-(3,4-dihydronaphthalen-2-ylsulfonyl)piperidine-4-carboxamide
CID 7590284
5-(3,4-dihydronaphthalen-2-ylsulfonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 16604937
2-(4-bromophenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 63158077
(9aS)-2-(3,4-dihydronaphthalen-2-ylsulfonyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124831974
1-(4-bromophenyl)sulfonyl-4-(2-fluorophenyl)sulfonylpiperazine
CID 2128103
(4aR,8aR)-1-(3,4-dihydronaphthalen-2-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 100878633
N-[1-(4-bromophenyl)sulfonylpiperidin-4-ylidene]hydroxylamine
CID 24695757
4-(4-bromophenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 22503089
(11bR)-2-(4-bromophenyl)sulfonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
CID 51711405
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-methylquinoxaline
CID 31014988

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine?
The IUPAC name of 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine (CID 39911934) is 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine?
The canonical SMILES for 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine is O=S(=O)(C1=Cc2ccccc2CC1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine?
The InChIKey is JMKJDDMGZDVSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O4S2/c21-18-6-9-19(10-7-18)28(24,25)22-11-13-23(14-12-22)29(26,27)20-8-5-16-3-1-2-4-17(16)15-20/h1-4,6-7,9-10,15H,5,8,11-14H2.
What are the key properties of 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine?
1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine has a molecular weight of 497.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfonyl-4-(3,4-dihydronaphthalen-2-ylsulfonyl)piperazine is sourced from PubChem (CID 39911934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).