1-(naphthalen-1-ylamino)butane-1-sulfonic acid

C14H17NO3S — CID 154373695

IUPAC1-(naphthalen-1-ylamino)butane-1-sulfonic acid
SMILESCCCC(Nc1cccc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C14H17NO3S/c1-2-6-14(19(16,17)18)15-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10,14-15H,2,6H2,1H3,(H,16,17,18)
InChIKeyWANLVUZVYZYSKU-UHFFFAOYSA-N
MW279.36 g/mol
LogP3.27
Rot. Bonds5

About 1-(naphthalen-1-ylamino)butane-1-sulfonic acid

1-(naphthalen-1-ylamino)butane-1-sulfonic acid (PubChem CID 154373695) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-(naphthalen-1-ylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name1-(naphthalen-1-ylamino)butane-1-sulfonic acid
PubChem CID154373695
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-(naphthalen-1-ylamino)butane-1-sulfonic acid
SMILESCCCC(Nc1cccc2ccccc12)S(=O)(=O)O
InChIInChI=1S/C14H17NO3S/c1-2-6-14(19(16,17)18)15-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10,14-15H,2,6H2,1H3,(H,16,17,18)
InChIKeyWANLVUZVYZYSKU-UHFFFAOYSA-N
XLogP3.27
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexan-2-ylnaphthalen-1-amine
CID 43757471
2-methyl-N-naphthalen-1-ylpentanamide
CID 112762783
2-(naphthalen-1-ylamino)butanoic acid
CID 64667732
2-(naphthalen-1-ylamino)propan-1-ol
CID 19963404
azane;(2S)-2-(naphthalen-1-ylamino)propanoic acid
CID 66694712
N-[2-(2-hydroxyethyl)pentyl]-N'-naphthalen-1-yloxamide
CID 111491083
N-[1-(3-methoxyphenyl)butyl]naphthalen-1-amine
CID 70057339
N-naphthalen-1-yl-2-(propylsulfonylamino)propanamide
CID 67204882
1-N'-naphthalen-1-ylethane-1,1-diamine;dihydrochloride
CID 174599012
(2R)-2-amino-3-[[(2S)-2-(naphthalen-1-ylamino)propanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 177083389
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
2-(naphthalen-1-ylamino)butanedioic acid
CID 115144291

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylamino)butane-1-sulfonic acid?
The IUPAC name of 1-(naphthalen-1-ylamino)butane-1-sulfonic acid (CID 154373695) is 1-(naphthalen-1-ylamino)butane-1-sulfonic acid.
What is the SMILES notation for 1-(naphthalen-1-ylamino)butane-1-sulfonic acid?
The canonical SMILES for 1-(naphthalen-1-ylamino)butane-1-sulfonic acid is CCCC(Nc1cccc2ccccc12)S(=O)(=O)O.
What is the InChIKey of 1-(naphthalen-1-ylamino)butane-1-sulfonic acid?
The InChIKey is WANLVUZVYZYSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-2-6-14(19(16,17)18)15-13-10-5-8-11-7-3-4-9-12(11)13/h3-5,7-10,14-15H,2,6H2,1H3,(H,16,17,18).
What are the key properties of 1-(naphthalen-1-ylamino)butane-1-sulfonic acid?
1-(naphthalen-1-ylamino)butane-1-sulfonic acid has a molecular weight of 279.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylamino)butane-1-sulfonic acid is sourced from PubChem (CID 154373695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).