(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid

C25H24N2O7S3 — CID 51049486

IUPAC(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccs4)C(=O)O)cc3)cccc12
InChIInChI=1S/C25H24N2O7S3/c1-27(2)22-8-3-7-20-19(22)6-4-9-23(20)37(32,33)34-18-13-11-17(12-14-18)16-21(25(28)29)26-36(30,31)24-10-5-15-35-24/h3-15,21,26H,16H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeySAKQUJKTCGEFCT-NRFANRHFSA-N
MW560.68 g/mol
LogP3.71
Rot. Bonds10

About (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid

(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid (PubChem CID 51049486) has the molecular formula C25H24N2O7S3 and a molecular weight of 560.68 g/mol. Its IUPAC name is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid
PubChem CID51049486
Molecular FormulaC25H24N2O7S3
Molecular Weight560.68 g/mol
Exact Mass560.07
IUPAC Name(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccs4)C(=O)O)cc3)cccc12
InChIInChI=1S/C25H24N2O7S3/c1-27(2)22-8-3-7-20-19(22)6-4-9-23(20)37(32,33)34-18-13-11-17(12-14-18)16-21(25(28)29)26-36(30,31)24-10-5-15-35-24/h3-15,21,26H,16H2,1-2H3,(H,28,29)/t21-/m0/s1
InChIKeySAKQUJKTCGEFCT-NRFANRHFSA-N
XLogP3.71
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.68
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid (CID 51049486) is (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4cccs4)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
The InChIKey is SAKQUJKTCGEFCT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H24N2O7S3/c1-27(2)22-8-3-7-20-19(22)6-4-9-23(20)37(32,33)34-18-13-11-17(12-14-18)16-21(25(28)29)26-36(30,31)24-10-5-15-35-24/h3-15,21,26H,16H2,1-2H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid?
(2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid has a molecular weight of 560.68 g/mol, XLogP of 3.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]-2-(thiophen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 51049486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).