1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid

C20H28ClN3O5S — CID 69168763

IUPAC1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCC(CC(=O)NN2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C20H28ClN3O5S/c1-14-17(21)7-2-8-18(14)30(28,29)24-10-3-5-15(12-24)11-19(25)22-23-9-4-6-16(13-23)20(26)27/h2,7-8,15-16H,3-6,9-13H2,1H3,(H,22,25)(H,26,27)
InChIKeyWQYMPJQOKMKLLZ-UHFFFAOYSA-N
MW457.98 g/mol
LogP2.27
Rot. Bonds6

About 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid

1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid (PubChem CID 69168763) has the molecular formula C20H28ClN3O5S and a molecular weight of 457.98 g/mol. Its IUPAC name is 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid
PubChem CID69168763
Molecular FormulaC20H28ClN3O5S
Molecular Weight457.98 g/mol
Exact Mass457.14
IUPAC Name1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCC(CC(=O)NN2CCCC(C(=O)O)C2)C1
InChIInChI=1S/C20H28ClN3O5S/c1-14-17(21)7-2-8-18(14)30(28,29)24-10-3-5-15(12-24)11-19(25)22-23-9-4-6-16(13-23)20(26)27/h2,7-8,15-16H,3-6,9-13H2,1H3,(H,22,25)(H,26,27)
InChIKeyWQYMPJQOKMKLLZ-UHFFFAOYSA-N
XLogP2.27
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N'-(4-chlorophenyl)acetohydrazide
CID 24957468
2-[1-(2,3-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(4-methylpiperidin-1-yl)acetamide
CID 69169149
2-[1-(benzenesulfonyl)piperidin-3-yl]-N-piperidin-1-ylacetamide
CID 24962602
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-N-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]piperidine-3-carboxamide
CID 58656350
N-[[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methyl]ethenesulfonamide
CID 146211749
1-[1-(3-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263835
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 58702041
1-(3-chloro-2-methylphenyl)sulfonyl-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 58702028
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(3S)-1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 11619039
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-hydroxycyclohexyl)piperidine-3-carboxamide
CID 69263233
N-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-4-hydroxycyclohexane-1-carboxamide
CID 68872036
2-[1-(2,4-dichlorophenyl)sulfonylpiperidin-3-yl]-N-morpholin-4-ylacetamide
CID 24961532

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid (CID 69168763) is 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid is Cc1c(Cl)cccc1S(=O)(=O)N1CCCC(CC(=O)NN2CCCC(C(=O)O)C2)C1.
What is the InChIKey of 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid?
The InChIKey is WQYMPJQOKMKLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O5S/c1-14-17(21)7-2-8-18(14)30(28,29)24-10-3-5-15(12-24)11-19(25)22-23-9-4-6-16(13-23)20(26)27/h2,7-8,15-16H,3-6,9-13H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid?
1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid has a molecular weight of 457.98 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]acetyl]amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 69168763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).