3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid

C14H15NO4S — CID 50895842

IUPAC3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C14H15NO4S/c1-20(18,19)15(10-9-14(16)17)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyFBLRMRQATMVTPG-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.08
Rot. Bonds5

About 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid

3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid (PubChem CID 50895842) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid
PubChem CID50895842
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Name3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)c1cccc2ccccc12
InChIInChI=1S/C14H15NO4S/c1-20(18,19)15(10-9-14(16)17)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3,(H,16,17)
InChIKeyFBLRMRQATMVTPG-UHFFFAOYSA-N
XLogP2.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-bromo-N-methylsulfonylanilino)propanoic acid
CID 50890506
3-[(4-bromophenyl)sulfonyl-naphthalen-1-ylamino]propanoic acid
CID 50893880
N-(2-hydrazinyl-2-oxoethyl)-N-naphthalen-1-ylmethanesulfonamide
CID 50895807
4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507
N-butyl-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 126130247
N-[(R)-(2-methylphenyl)-phenylmethyl]-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 99957493
N-(2-fluorophenyl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 17312968
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 43896263
2-[methylsulfonyl(naphthalen-1-yl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 1317383
N-(4-methyl-4-phenylpentan-2-yl)-2-[methylsulfonyl(naphthalen-1-yl)amino]acetamide
CID 43896244
2-(2-methyl-N-methylsulfonylanilino)-N-naphthalen-1-ylacetamide
CID 1372880
3-(2-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 113144486

Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid?
The IUPAC name of 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid (CID 50895842) is 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid?
The canonical SMILES for 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid is CS(=O)(=O)N(CCC(=O)O)c1cccc2ccccc12.
What is the InChIKey of 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid?
The InChIKey is FBLRMRQATMVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-20(18,19)15(10-9-14(16)17)13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3,(H,16,17).
What are the key properties of 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid?
3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid has a molecular weight of 293.34 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfonyl(naphthalen-1-yl)amino]propanoic acid is sourced from PubChem (CID 50895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).