benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid

C24H22N2O6S2 — CID 174251142

IUPACbenzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid
SMILESO=S(=O)(O)N(Cc1ccccc1)c1ccc2cccc(N(Cc3ccccc3)S(=O)(=O)O)c2c1
InChIInChI=1S/C24H22N2O6S2/c27-33(28,29)25(17-19-8-3-1-4-9-19)22-15-14-21-12-7-13-24(23(21)16-22)26(34(30,31)32)18-20-10-5-2-6-11-20/h1-16H,17-18H2,(H,27,28,29)(H,30,31,32)
InChIKeyLNWFNOMCYRLGFW-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.46
Rot. Bonds8

About benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid

benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid (PubChem CID 174251142) has the molecular formula C24H22N2O6S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid.

Molecular Properties

Compound Namebenzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid
PubChem CID174251142
Molecular FormulaC24H22N2O6S2
Molecular Weight498.58 g/mol
Exact Mass498.09
IUPAC Namebenzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid
SMILESO=S(=O)(O)N(Cc1ccccc1)c1ccc2cccc(N(Cc3ccccc3)S(=O)(=O)O)c2c1
InChIInChI=1S/C24H22N2O6S2/c27-33(28,29)25(17-19-8-3-1-4-9-19)22-15-14-21-12-7-13-24(23(21)16-22)26(34(30,31)32)18-20-10-5-2-6-11-20/h1-16H,17-18H2,(H,27,28,29)(H,30,31,32)
InChIKeyLNWFNOMCYRLGFW-UHFFFAOYSA-N
XLogP4.46
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid?
The IUPAC name of benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid (CID 174251142) is benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid.
What is the SMILES notation for benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid?
The canonical SMILES for benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid is O=S(=O)(O)N(Cc1ccccc1)c1ccc2cccc(N(Cc3ccccc3)S(=O)(=O)O)c2c1.
What is the InChIKey of benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid?
The InChIKey is LNWFNOMCYRLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O6S2/c27-33(28,29)25(17-19-8-3-1-4-9-19)22-15-14-21-12-7-13-24(23(21)16-22)26(34(30,31)32)18-20-10-5-2-6-11-20/h1-16H,17-18H2,(H,27,28,29)(H,30,31,32).
What are the key properties of benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid?
benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid has a molecular weight of 498.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[7-[benzyl(sulfo)amino]naphthalen-1-yl]sulfamic acid is sourced from PubChem (CID 174251142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).