(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid

C31H34N4O5S — CID 66870901

IUPAC(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C31H34N4O5S/c1-23-19-25(28-9-5-6-10-29(28)33-23)22-40-26-11-13-27(14-12-26)41(38,39)32-20-30(31(36)37)35-17-15-34(16-18-35)21-24-7-3-2-4-8-24/h2-14,19,30,32H,15-18,20-22H2,1H3,(H,36,37)
InChIKeyHOJDPMYRPOYPCT-UHFFFAOYSA-N
MW574.70 g/mol
LogP3.67
Rot. Bonds11

About (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid

(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 66870901) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
PubChem CID66870901
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Name(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C31H34N4O5S/c1-23-19-25(28-9-5-6-10-29(28)33-23)22-40-26-11-13-27(14-12-26)41(38,39)32-20-30(31(36)37)35-17-15-34(16-18-35)21-24-7-3-2-4-8-24/h2-14,19,30,32H,15-18,20-22H2,1H3,(H,36,37)
InChIKeyHOJDPMYRPOYPCT-UHFFFAOYSA-N
XLogP3.67
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.70
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75303849
benzyl 4-[(2S)-1-methoxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 71115316
N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-pyrrolidin-1-ylpropanamide
CID 75306134
2-(azepan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75306206
methyl (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-prop-1-en-2-ylsulfonylpiperazin-1-yl)propanoate
CID 86715688
(2S)-N-methyl-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-(4-methylsulfonylpiperidin-1-yl)propanamide
CID 141285005
2-(1,4-diazocan-1-yl)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanamide
CID 75304025
(2S)-2-(4-ethylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]propanoic acid
CID 67056976
3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(4-methylsulfonylpiperazin-1-yl)propanoic acid
CID 77218936
4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]piperidine-1,4-dicarboxylic acid
CID 90956386
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethoxy]-N-(2-methylpropyl)benzenesulfonamide
CID 126202811
4-[(2-methylquinolin-4-yl)methoxy]benzoic acid
CID 22032775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid (CID 66870901) is (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid is Cc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)O)N3CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1.
What is the InChIKey of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid?
The InChIKey is HOJDPMYRPOYPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-23-19-25(28-9-5-6-10-29(28)33-23)22-40-26-11-13-27(14-12-26)41(38,39)32-20-30(31(36)37)35-17-15-34(16-18-35)21-24-7-3-2-4-8-24/h2-14,19,30,32H,15-18,20-22H2,1H3,(H,36,37).
What are the key properties of (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid?
(2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 574.70 g/mol, XLogP of 3.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylpiperazin-1-yl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 66870901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).