2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

C24H27N3O5S — CID 68932451

IUPAC2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)N1CCN(c2ccc(OCc3ccc4ccccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C24H27N3O5S/c1-18(24(28)29)25-33(30,31)27-14-12-26(13-15-27)22-8-10-23(11-9-22)32-17-19-6-7-20-4-2-3-5-21(20)16-19/h2-11,16,18,25H,12-15,17H2,1H3,(H,28,29)
InChIKeyZLEGJGNPBKDZCW-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.85
Rot. Bonds8

About 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid

2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (PubChem CID 68932451) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
PubChem CID68932451
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)N1CCN(c2ccc(OCc3ccc4ccccc4c3)cc2)CC1)C(=O)O
InChIInChI=1S/C24H27N3O5S/c1-18(24(28)29)25-33(30,31)27-14-12-26(13-15-27)22-8-10-23(11-9-22)32-17-19-6-7-20-4-2-3-5-21(20)16-19/h2-11,16,18,25H,12-15,17H2,1H3,(H,28,29)
InChIKeyZLEGJGNPBKDZCW-UHFFFAOYSA-N
XLogP2.85
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-[4-[2-[6-(cyclopropylmethoxy)naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68935994
(2R)-2-[[4-[4-[2-(8-ethenylnaphthalen-2-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 25012876
(2R)-2-[[4-[4-[2-[8-[(E)-prop-1-enyl]naphthalen-2-yl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoic acid
CID 68605213
(2R)-2-[[4-[4-[2-[3-(cyanomethylcarbamoyl)-4-phenylmethoxyphenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
CID 87507669
1-butylsulfonyl-4-(4-phenylmethoxyphenyl)piperazine
CID 113079245
(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959628
[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 18956599
methyl (2R)-2-[[4-[4-[2-[3-(benzylcarbamoyl)phenyl]ethynyl]phenyl]piperazin-1-yl]sulfonylamino]propanoate
CID 59286048
1-[4-(4-phenylmethoxyphenyl)piperazin-1-yl]propan-1-one
CID 90876902
methyl acetate;[4-(naphthalen-2-ylmethoxy)phenyl]-phenylmethanone
CID 172781894
3,5-bis(naphthalen-2-ylmethoxy)benzoic acid
CID 170676127
methyl 3-[[4-(naphthalen-2-ylmethoxy)phenyl]sulfonylamino]-2-piperidin-1-ylpropanoate
CID 67494924

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid (CID 68932451) is 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)N1CCN(c2ccc(OCc3ccc4ccccc4c3)cc2)CC1)C(=O)O.
What is the InChIKey of 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
The InChIKey is ZLEGJGNPBKDZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-18(24(28)29)25-33(30,31)27-14-12-26(13-15-27)22-8-10-23(11-9-22)32-17-19-6-7-20-4-2-3-5-21(20)16-19/h2-11,16,18,25H,12-15,17H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid?
2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid has a molecular weight of 469.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(naphthalen-2-ylmethoxy)phenyl]piperazin-1-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 68932451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).