6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid

C18H19NO6S — CID 69429564

IUPAC6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H19NO6S/c1-25-18(22)16-9-7-14(17(20)21)11-19(16)26(23,24)15-8-6-12-4-2-3-5-13(12)10-15/h2-6,8,10,14,16H,7,9,11H2,1H3,(H,20,21)
InChIKeySLLGUQOVELKVOE-UHFFFAOYSA-N
MW377.42 g/mol
LogP1.87
Rot. Bonds4

About 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid

6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid (PubChem CID 69429564) has the molecular formula C18H19NO6S and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
PubChem CID69429564
Molecular FormulaC18H19NO6S
Molecular Weight377.42 g/mol
Exact Mass377.09
IUPAC Name6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid
SMILESCOC(=O)C1CCC(C(=O)O)CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C18H19NO6S/c1-25-18(22)16-9-7-14(17(20)21)11-19(16)26(23,24)15-8-6-12-4-2-3-5-13(12)10-15/h2-6,8,10,14,16H,7,9,11H2,1H3,(H,20,21)
InChIKeySLLGUQOVELKVOE-UHFFFAOYSA-N
XLogP1.87
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl 1-naphthalen-2-ylsulfonyl-4-(tribenzyl-λ4-sulfanyl)pyrrolidine-2-carboxylate
CID 141046954
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
tert-butyl (4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 70002765
methyl 1-[5-(dimethylamino)naphthalen-2-yl]sulfonylaziridine-2-carboxylate
CID 154726937
methyl 1-(3-methoxyphenyl)sulfonylaziridine-2-carboxylate
CID 86623479
benzyl (2S,4R)-4-[(2-methylpropan-2-yl)oxy]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 69433308
methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydrobenzo[h][2]benzazepine-3-carboxylate
CID 25213447
(2S)-1-naphthalen-2-ylsulfonyl-3-oxopyrrolidine-2-carboxylic acid
CID 70400393
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(2R)-1-naphthalen-2-ylsulfonyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 8779363

Frequently Asked Questions

What is the IUPAC name of 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid (CID 69429564) is 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid is COC(=O)C1CCC(C(=O)O)CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
The InChIKey is SLLGUQOVELKVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6S/c1-25-18(22)16-9-7-14(17(20)21)11-19(16)26(23,24)15-8-6-12-4-2-3-5-13(12)10-15/h2-6,8,10,14,16H,7,9,11H2,1H3,(H,20,21).
What are the key properties of 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid?
6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid has a molecular weight of 377.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxycarbonyl-1-naphthalen-2-ylsulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 69429564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).