2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid

C25H27ClN6O5S — CID 22727182

IUPAC2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid
SMILESO=C(O)CN(N1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1=O
InChIInChI=1S/C25H27ClN6O5S/c26-21-3-1-20-16-23(4-2-19(20)15-21)38(36,37)30-13-14-31(24(33)17-30)32(18-25(34)35)29-11-9-28(10-12-29)22-5-7-27-8-6-22/h1-8,15-16H,9-14,17-18H2,(H,34,35)
InChIKeyQHMXIEXRJNSUOB-UHFFFAOYSA-N
MW559.05 g/mol
LogP1.76
Rot. Bonds7

About 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid

2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid (PubChem CID 22727182) has the molecular formula C25H27ClN6O5S and a molecular weight of 559.05 g/mol. Its IUPAC name is 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid
PubChem CID22727182
Molecular FormulaC25H27ClN6O5S
Molecular Weight559.05 g/mol
Exact Mass558.15
IUPAC Name2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid
SMILESO=C(O)CN(N1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1=O
InChIInChI=1S/C25H27ClN6O5S/c26-21-3-1-20-16-23(4-2-19(20)15-21)38(36,37)30-13-14-31(24(33)17-30)32(18-25(34)35)29-11-9-28(10-12-29)22-5-7-27-8-6-22/h1-8,15-16H,9-14,17-18H2,(H,34,35)
InChIKeyQHMXIEXRJNSUOB-UHFFFAOYSA-N
XLogP1.76
TPSA117.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.05
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(6-chloronaphthalen-2-yl)sulfonyl-1-[ethyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727119
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl]piperazin-2-one
CID 5289586
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate;hydrochloride
CID 23447475
4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
CID 10940382
4-(6-chloronaphthalen-2-yl)sulfonyl-6-methyl-1-[methyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727184
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-[2-[(dimethylamino)methyl]-4-pyridinyl]piperidin-4-yl]-methylamino]piperazin-2-one
CID 22727304
ethyl 7-(6-chloronaphthalen-2-yl)sulfonyl-5-oxo-1'-pyridin-4-ylspiro[6,8-dihydro-3H-[1,3]oxazolo[3,2-a]pyrazine-2,4'-piperidine]-8a-carboxylate
CID 11753561
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]amino]acetate
CID 22727188
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)sulfonylpiperazine-1-carboxylic acid
CID 54489815
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]methylamino]piperazin-2-one
CID 22727130
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonyl-N-pyridin-4-ylbenzamide
CID 24687022

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid?
The IUPAC name of 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid (CID 22727182) is 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid is O=C(O)CN(N1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1=O.
What is the InChIKey of 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid?
The InChIKey is QHMXIEXRJNSUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O5S/c26-21-3-1-20-16-23(4-2-19(20)15-21)38(36,37)30-13-14-31(24(33)17-30)32(18-25(34)35)29-11-9-28(10-12-29)22-5-7-27-8-6-22/h1-8,15-16H,9-14,17-18H2,(H,34,35).
What are the key properties of 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid?
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid has a molecular weight of 559.05 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]-(4-pyridin-4-ylpiperazin-1-yl)amino]acetic acid is sourced from PubChem (CID 22727182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).