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

C27H26N2O7S2 — CID 51049492

IUPAC(2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccccc4)C(=O)O)cc3)cccc12
InChIInChI=1S/C27H26N2O7S2/c1-29(2)25-12-6-11-23-22(25)10-7-13-26(23)38(34,35)36-20-16-14-19(15-17-20)18-24(27(30)31)28-37(32,33)21-8-4-3-5-9-21/h3-17,24,28H,18H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyVDTCCJNWFNLRGH-DEOSSOPVSA-N
MW554.65 g/mol
LogP3.65
Rot. Bonds10

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

(2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (PubChem CID 51049492) has the molecular formula C27H26N2O7S2 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
PubChem CID51049492
Molecular FormulaC27H26N2O7S2
Molecular Weight554.65 g/mol
Exact Mass554.12
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccccc4)C(=O)O)cc3)cccc12
InChIInChI=1S/C27H26N2O7S2/c1-29(2)25-12-6-11-23-22(25)10-7-13-26(23)38(34,35)36-20-16-14-19(15-17-20)18-24(27(30)31)28-37(32,33)21-8-4-3-5-9-21/h3-17,24,28H,18H2,1-2H3,(H,30,31)/t24-/m0/s1
InChIKeyVDTCCJNWFNLRGH-DEOSSOPVSA-N
XLogP3.65
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.65
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid (CID 51049492) is (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is CN(C)c1cccc2c(S(=O)(=O)Oc3ccc(C[C@H](NS(=O)(=O)c4ccccc4)C(=O)O)cc3)cccc12.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
The InChIKey is VDTCCJNWFNLRGH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N2O7S2/c1-29(2)25-12-6-11-23-22(25)10-7-13-26(23)38(34,35)36-20-16-14-19(15-17-20)18-24(27(30)31)28-37(32,33)21-8-4-3-5-9-21/h3-17,24,28H,18H2,1-2H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid has a molecular weight of 554.65 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[4-[5-(dimethylamino)naphthalen-1-yl]sulfonyloxyphenyl]propanoic acid is sourced from PubChem (CID 51049492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).