1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid

C16H21NO4S — CID 2456574

IUPAC1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19)
InChIKeyITCFXJKCRFRSOG-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.05
Rot. Bonds3

About 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid

1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid (PubChem CID 2456574) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid
PubChem CID2456574
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19)
InChIKeyITCFXJKCRFRSOG-UHFFFAOYSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 737840
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CID 7063081
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CID 735899
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CID 1090993
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CID 2986639
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CID 593546
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CID 3153634
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CID 2437623
CID 2437623

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid (CID 2456574) is 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid is O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid?
The InChIKey is ITCFXJKCRFRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c18-16(19)13-7-9-17(10-8-13)22(20,21)15-6-5-12-3-1-2-4-14(12)11-15/h5-6,11,13H,1-4,7-10H2,(H,18,19).
What are the key properties of 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid?
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 2456574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).