tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid

C32H44Cl2N2O10S2 — CID 159880687

IUPACtert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid
SMILESCC(C)(C)OC(=O)COCc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.O=C(O)COCc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C18H26ClNO5S.C14H18ClNO5S/c1-18(2,3)25-17(21)13-24-12-14-11-15(7-8-16(14)19)26(22,23)20-9-5-4-6-10-20;15-13-5-4-12(8-11(13)9-21-10-14(17)18)22(19,20)16-6-2-1-3-7-16/h7-8,11H,4-6,9-10,12-13H2,1-3H3;4-5,8H,1-3,6-7,9-10H2,(H,17,18)
InChIKeyNTMGLPPZPALEFM-UHFFFAOYSA-N
MW751.75 g/mol
LogP5.49
Rot. Bonds12

About tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid

tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid (PubChem CID 159880687) has the molecular formula C32H44Cl2N2O10S2 and a molecular weight of 751.75 g/mol. Its IUPAC name is tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid
PubChem CID159880687
Molecular FormulaC32H44Cl2N2O10S2
Molecular Weight751.75 g/mol
Exact Mass750.18
IUPAC Nametert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid
SMILESCC(C)(C)OC(=O)COCc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.O=C(O)COCc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C18H26ClNO5S.C14H18ClNO5S/c1-18(2,3)25-17(21)13-24-12-14-11-15(7-8-16(14)19)26(22,23)20-9-5-4-6-10-20;15-13-5-4-12(8-11(13)9-21-10-14(17)18)22(19,20)16-6-2-1-3-7-16/h7-8,11H,4-6,9-10,12-13H2,1-3H3;4-5,8H,1-3,6-7,9-10H2,(H,17,18)
InChIKeyNTMGLPPZPALEFM-UHFFFAOYSA-N
XLogP5.49
TPSA156.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.75
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methyl-methylamino]acetate
CID 11200881
2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-1-pyridin-4-ylethanone
CID 11774197
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 18277877
2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-1-(5-methyl-2-pyridinyl)ethanone
CID 11223980
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 43000374
2-[(2-chloro-5-piperazin-1-ylsulfonylphenyl)methoxy]-N-methoxy-N-methylacetamide
CID 86610183
2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-N-phenylpropanamide
CID 90733388
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 27010595
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
propan-2-yl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 46668568
2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]-N-pyridin-2-ylpropanamide
CID 69178578

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid?
The IUPAC name of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid (CID 159880687) is tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid.
What is the SMILES notation for tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid?
The canonical SMILES for tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid is CC(C)(C)OC(=O)COCc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.O=C(O)COCc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid?
The InChIKey is NTMGLPPZPALEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO5S.C14H18ClNO5S/c1-18(2,3)25-17(21)13-24-12-14-11-15(7-8-16(14)19)26(22,23)20-9-5-4-6-10-20;15-13-5-4-12(8-11(13)9-21-10-14(17)18)22(19,20)16-6-2-1-3-7-16/h7-8,11H,4-6,9-10,12-13H2,1-3H3;4-5,8H,1-3,6-7,9-10H2,(H,17,18).
What are the key properties of tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid?
tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid has a molecular weight of 751.75 g/mol, XLogP of 5.49, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetate;2-[(2-chloro-5-piperidin-1-ylsulfonylphenyl)methoxy]acetic acid is sourced from PubChem (CID 159880687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).