1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid

C18H22N2O4S — CID 123787937

IUPAC1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCCCC3C(=O)O)cccc12
InChIInChI=1S/C18H22N2O4S/c1-19(2)15-10-5-8-14-13(15)7-6-11-17(14)25(23,24)20-12-4-3-9-16(20)18(21)22/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,21,22)
InChIKeyGPKVHXBHFHFEJZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.53
Rot. Bonds4

About 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid

1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 123787937) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
PubChem CID123787937
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Name1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)N3CCCCC3C(=O)O)cccc12
InChIInChI=1S/C18H22N2O4S/c1-19(2)15-10-5-8-14-13(15)7-6-11-17(14)25(23,24)20-12-4-3-9-16(20)18(21)22/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,21,22)
InChIKeyGPKVHXBHFHFEJZ-UHFFFAOYSA-N
XLogP2.53
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carboxylate
CID 6921745
(2S,4S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 93483066
1-naphthalen-1-ylsulfonylpyrrolidine-2-carboxylic acid
CID 14315681
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4-(methylsulfamoylmethyl)pyrrolidine-2-carboxylic acid
CID 134350604
5-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonyl-N,N-dimethylnaphthalen-1-amine
CID 3720844
(2R)-1-(2,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 40516561
4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496159
(2S)-1-(2-tert-butylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 54048299
tert-butyl 1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidine-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 70080672
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
5-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylnaphthalen-1-amine
CID 14098042

Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid (CID 123787937) is 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)N3CCCCC3C(=O)O)cccc12.
What is the InChIKey of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is GPKVHXBHFHFEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-19(2)15-10-5-8-14-13(15)7-6-11-17(14)25(23,24)20-12-4-3-9-16(20)18(21)22/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,21,22).
What are the key properties of 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid?
1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 362.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 123787937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).