amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate

C22H30N2O6S — CID 70128416

IUPACamino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate
SMILESCc1occc1S(=O)(=O)C(C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)ON
InChIInChI=1S/C22H30N2O6S/c1-17-20(10-14-28-17)31(26,27)22(2,21(25)30-23)16-18-6-8-19(9-7-18)29-15-13-24-11-4-3-5-12-24/h6-10,14H,3-5,11-13,15-16,23H2,1-2H3
InChIKeyCATJTGGZHNLXDH-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.64
Rot. Bonds9

About amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate

amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate (PubChem CID 70128416) has the molecular formula C22H30N2O6S and a molecular weight of 450.56 g/mol. Its IUPAC name is amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameamino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate
PubChem CID70128416
Molecular FormulaC22H30N2O6S
Molecular Weight450.56 g/mol
Exact Mass450.18
IUPAC Nameamino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate
SMILESCc1occc1S(=O)(=O)C(C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)ON
InChIInChI=1S/C22H30N2O6S/c1-17-20(10-14-28-17)31(26,27)22(2,21(25)30-23)16-18-6-8-19(9-7-18)29-15-13-24-11-4-3-5-12-24/h6-10,14H,3-5,11-13,15-16,23H2,1-2H3
InChIKeyCATJTGGZHNLXDH-UHFFFAOYSA-N
XLogP2.64
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 18416813
(2S)-2-(4-butoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanamide
CID 57402753
1-[4-[2-(azepan-1-yl)ethoxy]phenyl]propan-2-one
CID 70526687
2-(4-ethoxyphenyl)sulfonyl-N-hydroxy-2-methyl-3-[4-(3-piperidin-1-ylpropoxy)phenyl]propanamide
CID 45357244
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 71200590
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperidine
CID 70865812
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087

Frequently Asked Questions

What is the IUPAC name of amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate?
The IUPAC name of amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate (CID 70128416) is amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate.
What is the SMILES notation for amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate?
The canonical SMILES for amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate is Cc1occc1S(=O)(=O)C(C)(Cc1ccc(OCCN2CCCCC2)cc1)C(=O)ON.
What is the InChIKey of amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate?
The InChIKey is CATJTGGZHNLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O6S/c1-17-20(10-14-28-17)31(26,27)22(2,21(25)30-23)16-18-6-8-19(9-7-18)29-15-13-24-11-4-3-5-12-24/h6-10,14H,3-5,11-13,15-16,23H2,1-2H3.
What are the key properties of amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate?
amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate has a molecular weight of 450.56 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-methyl-2-(2-methylfuran-3-yl)sulfonyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 70128416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).