2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid

C27H31N5O4S — CID 46298227

IUPAC2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C27H31N5O4S/c1-19(2)16-20-4-7-22(8-5-20)37(35,36)30-21-6-9-25-23(17-21)24(27(33)34)18-26(29-25)32-14-12-31(13-15-32)11-3-10-28/h4-9,17-19,30H,3,11-16H2,1-2H3,(H,33,34)
InChIKeyPCPLPHDWJZWKNV-UHFFFAOYSA-N
MW521.64 g/mol
LogP3.97
Rot. Bonds9

About 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid

2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid (PubChem CID 46298227) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
PubChem CID46298227
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1
InChIInChI=1S/C27H31N5O4S/c1-19(2)16-20-4-7-22(8-5-20)37(35,36)30-21-6-9-25-23(17-21)24(27(33)34)18-26(29-25)32-14-12-31(13-15-32)11-3-10-28/h4-9,17-19,30H,3,11-16H2,1-2H3,(H,33,34)
InChIKeyPCPLPHDWJZWKNV-UHFFFAOYSA-N
XLogP3.97
TPSA126.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327001
6-[(2-chlorophenyl)sulfonylamino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057082
2-(4-ethylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid
CID 50772996
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methylphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327046
6-(benzenesulfonamido)-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50773023
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[2-(4-methoxyphenyl)acetyl]amino]quinoline-4-carboxylic acid
CID 46327039
6-[(3,4-dimethoxyphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146056959
2-(4-phenylpiperazin-1-yl)-6-[(4-propan-2-ylphenyl)sulfonylamino]quinoline-4-carboxylic acid;trihydrochloride
CID 146057000
6-[(4-ethylphenyl)sulfonylamino]-2-[4-(4-fluorophenyl)piperazin-1-yl]quinoline-4-carboxylic acid;trihydrochloride
CID 146057021
6-[(3-methylphenyl)sulfonylamino]-2-(4-propylpiperazin-1-yl)quinoline-4-carboxylic acid;trihydrochloride
CID 146057120
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054175
6-[(3,4-difluorophenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]quinoline-4-carboxylic acid
CID 50773039

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid (CID 46298227) is 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)O)c3c2)cc1.
What is the InChIKey of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid?
The InChIKey is PCPLPHDWJZWKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-19(2)16-20-4-7-22(8-5-20)37(35,36)30-21-6-9-25-23(17-21)24(27(33)34)18-26(29-25)32-14-12-31(13-15-32)11-3-10-28/h4-9,17-19,30H,3,11-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid?
2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 3.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-cyanoethyl)piperazin-1-yl]-6-[[4-(2-methylpropyl)phenyl]sulfonylamino]quinoline-4-carboxylic acid is sourced from PubChem (CID 46298227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).