4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid

C26H27BrN4O5S — CID 11114582

IUPAC4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CCN1C(=O)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C26H27BrN4O5S/c27-21-3-1-20-16-23(4-2-19(20)15-21)37(35,36)30-13-14-31(24(17-30)26(33)34)25(32)18-7-11-29(12-8-18)22-5-9-28-10-6-22/h1-6,9-10,15-16,18,24H,7-8,11-14,17H2,(H,33,34)
InChIKeyMPOQBMWVIZOLLG-UHFFFAOYSA-N
MW587.50 g/mol
LogP3.20
Rot. Bonds5

About 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid

4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid (PubChem CID 11114582) has the molecular formula C26H27BrN4O5S and a molecular weight of 587.50 g/mol. Its IUPAC name is 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
PubChem CID11114582
Molecular FormulaC26H27BrN4O5S
Molecular Weight587.50 g/mol
Exact Mass586.09
IUPAC Name4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
SMILESO=C(O)C1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CCN1C(=O)C1CCN(c2ccncc2)CC1
InChIInChI=1S/C26H27BrN4O5S/c27-21-3-1-20-16-23(4-2-19(20)15-21)37(35,36)30-13-14-31(24(17-30)26(33)34)25(32)18-7-11-29(12-8-18)22-5-9-28-10-6-22/h1-6,9-10,15-16,18,24H,7-8,11-14,17H2,(H,33,34)
InChIKeyMPOQBMWVIZOLLG-UHFFFAOYSA-N
XLogP3.20
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid with MolForge

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Related Compounds

[4-(6-bromonaphthalen-2-yl)sulfonyl-2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 57099771
[2-(hydroxymethyl)-4-naphthalen-2-ylsulfonylpiperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 22721908
4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid
CID 21080267
6-bromo-N-[1-(1-pyridin-4-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]naphthalene-2-sulfinamide
CID 70335514
[4-[2-(4-bromophenyl)ethenylsulfonyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 54251653
ethyl 1-[4-(6-chloronaphthalen-2-yl)sulfonyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]-6-oxopiperazine-2-carbonyl]piperidine-4-carboxylate
CID 22727045
4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
CID 10940382
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
CID 11799370
1-(4-bromophenyl)sulfonylpiperidine-4-carboxylic acid
CID 737843
acetonitrile;[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(1-pyrimidin-4-ylpiperidin-4-yl)methanone
CID 18698049
(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029616
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid (CID 11114582) is 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid is O=C(O)C1CN(S(=O)(=O)c2ccc3cc(Br)ccc3c2)CCN1C(=O)C1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid?
The InChIKey is MPOQBMWVIZOLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O5S/c27-21-3-1-20-16-23(4-2-19(20)15-21)37(35,36)30-13-14-31(24(17-30)26(33)34)25(32)18-7-11-29(12-8-18)22-5-9-28-10-6-22/h1-6,9-10,15-16,18,24H,7-8,11-14,17H2,(H,33,34).
What are the key properties of 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid?
4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid has a molecular weight of 587.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 11114582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).