2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

C14H18ClFN2O4S — CID 120894316

IUPAC2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C14H18ClFN2O4S/c15-11-3-4-12(16)13(6-11)23(21,22)18-5-1-2-10(9-18)7-17-8-14(19)20/h3-4,6,10,17H,1-2,5,7-9H2,(H,19,20)
InChIKeyYLSKVAGBWAMVEE-UHFFFAOYSA-N
MW364.83 g/mol
LogP1.55
Rot. Bonds6

About 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid

2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (PubChem CID 120894316) has the molecular formula C14H18ClFN2O4S and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
PubChem CID120894316
Molecular FormulaC14H18ClFN2O4S
Molecular Weight364.83 g/mol
Exact Mass364.07
IUPAC Name2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2F)C1
InChIInChI=1S/C14H18ClFN2O4S/c15-11-3-4-12(16)13(6-11)23(21,22)18-5-1-2-10(9-18)7-17-8-14(19)20/h3-4,6,10,17H,1-2,5,7-9H2,(H,19,20)
InChIKeyYLSKVAGBWAMVEE-UHFFFAOYSA-N
XLogP1.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 120894317
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
CID 120727058
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
1-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine
CID 61206042
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[[1-(5-ethoxycarbonyl-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726960
N-[[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]methyl]ethanamine
CID 63879448

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid (CID 120894316) is 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(S(=O)(=O)c2cc(Cl)ccc2F)C1.
What is the InChIKey of 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
The InChIKey is YLSKVAGBWAMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O4S/c15-11-3-4-12(16)13(6-11)23(21,22)18-5-1-2-10(9-18)7-17-8-14(19)20/h3-4,6,10,17H,1-2,5,7-9H2,(H,19,20).
What are the key properties of 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid?
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid has a molecular weight of 364.83 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 120894316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).