2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid

C15H20Cl2N2O4S — CID 120727058

IUPAC2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2O4S/c16-13-4-12(5-14(17)6-13)10-24(22,23)19-3-1-2-11(9-19)7-18-8-15(20)21/h4-6,11,18H,1-3,7-10H2,(H,20,21)
InChIKeyCFQGNRUGYWFICI-UHFFFAOYSA-N
MW395.31 g/mol
LogP2.21
Rot. Bonds7

About 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 120727058) has the molecular formula C15H20Cl2N2O4S and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID120727058
Molecular FormulaC15H20Cl2N2O4S
Molecular Weight395.31 g/mol
Exact Mass394.05
IUPAC Name2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2O4S/c16-13-4-12(5-14(17)6-13)10-24(22,23)19-3-1-2-11(9-19)7-18-8-15(20)21/h4-6,11,18H,1-3,7-10H2,(H,20,21)
InChIKeyCFQGNRUGYWFICI-UHFFFAOYSA-N
XLogP2.21
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]-N-methylmethanamine
CID 119961026
2-[[1-(5-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120894316
2-[[1-(cyclohexylmethylsulfonyl)piperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727075
2-[[1-(4-phenylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726975
2-[[1-(2-methoxy-2-oxoethyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 106813726
2-[[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120726940
2-[[1-(4-fluoro-3,5-dimethylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid
CID 120727080
2-[[1-(2-fluoro-5-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727017
2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
2-[[1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120726999
(3S)-1-[(3,5-dichlorophenyl)methylsulfonyl]pyrrolidin-3-amine;hydrochloride
CID 167960398
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid (CID 120727058) is 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)C1.
What is the InChIKey of 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is CFQGNRUGYWFICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O4S/c16-13-4-12(5-14(17)6-13)10-24(22,23)19-3-1-2-11(9-19)7-18-8-15(20)21/h4-6,11,18H,1-3,7-10H2,(H,20,21).
What are the key properties of 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 395.31 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3,5-dichlorophenyl)methylsulfonyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 120727058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).