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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Related Compounds

[4-(2-aminoethyl)phenyl]-benzylsulfamic acid
CID 154367285
benzyl(sulfo)sulfamic acid
CID 54427947
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-methylacetamide
CID 1203987
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
N-benzyl-N-phenylmethanesulfonamide;ethane
CID 142134956
N-benzyl-N-[4-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]benzenesulfonamide
CID 137151306
(2S)-2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-propylbutanamide
CID 100539316
N-benzyl-2-[(4-tert-butylphenyl)sulfonyl-naphthalen-2-ylamino]-N-ethylacetamide
CID 58990667
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-benzyl-2-(3-chloro-N-methylsulfonylanilino)-N-ethylacetamide
CID 43020569
naphthalen-1-yl 3-[benzyl-(2-chlorophenyl)sulfamoyl]benzoate
CID 2397579
N-benzyl-N-(3-methoxyphenyl)benzenesulfonamide
CID 24718071

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).