4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid

C27H22BrN3O5S — CID 21080267

IUPAC4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3cc(Br)ccc3c2)cc1C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C27H22BrN3O5S/c28-20-3-1-19-16-22(4-2-18(19)15-20)37(35,36)23-5-6-24(27(33)34)25(17-23)26(32)31-13-11-30(12-14-31)21-7-9-29-10-8-21/h1-10,15-17H,11-14H2,(H,33,34)
InChIKeySIOLNFSCJDPPCR-UHFFFAOYSA-N
MW580.46 g/mol
LogP4.49
Rot. Bonds5

About 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid

4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid (PubChem CID 21080267) has the molecular formula C27H22BrN3O5S and a molecular weight of 580.46 g/mol. Its IUPAC name is 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid
PubChem CID21080267
Molecular FormulaC27H22BrN3O5S
Molecular Weight580.46 g/mol
Exact Mass579.05
IUPAC Name4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3cc(Br)ccc3c2)cc1C(=O)N1CCN(c2ccncc2)CC1
InChIInChI=1S/C27H22BrN3O5S/c28-20-3-1-19-16-22(4-2-18(19)15-20)37(35,36)23-5-6-24(27(33)34)25(17-23)26(32)31-13-11-30(12-14-31)21-7-9-29-10-8-21/h1-10,15-17H,11-14H2,(H,33,34)
InChIKeySIOLNFSCJDPPCR-UHFFFAOYSA-N
XLogP4.49
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.46
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromo-5-pyrrolidin-1-ylsulfonylphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38029616
4-(6-bromonaphthalen-2-yl)sulfonyl-1-(1-pyridin-4-ylpiperidine-4-carbonyl)piperazine-2-carboxylic acid
CID 11114582
4-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
CID 161333638
N-benzyl-4-methyl-3-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31567043
(2,4-dimethoxyphenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 9228487
(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1254100
naphthalen-1-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565762
1-[4-[4-(6-bromo-2-pyridin-4-ylquinoline-4-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 2965502
[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-amino-5-fluoro-3-nitrophenyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 51089852
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
(3-aminopyrazin-2-yl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43048920

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid?
The IUPAC name of 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid (CID 21080267) is 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc3cc(Br)ccc3c2)cc1C(=O)N1CCN(c2ccncc2)CC1.
What is the InChIKey of 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid?
The InChIKey is SIOLNFSCJDPPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN3O5S/c28-20-3-1-19-16-22(4-2-18(19)15-20)37(35,36)23-5-6-24(27(33)34)25(17-23)26(32)31-13-11-30(12-14-31)21-7-9-29-10-8-21/h1-10,15-17H,11-14H2,(H,33,34).
What are the key properties of 4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid?
4-(6-bromonaphthalen-2-yl)sulfonyl-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid has a molecular weight of 580.46 g/mol, XLogP of 4.49, 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-2-(4-pyridin-4-ylpiperazine-1-carbonyl)benzoic acid is sourced from PubChem (CID 21080267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).