2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid

C17H28N2O4S2 — CID 129008381

IUPAC2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)s2)CC1
InChIInChI=1S/C17H28N2O4S2/c1-5-18(12-15(20)21)13-8-10-19(11-9-13)25(22,23)16-7-6-14(24-16)17(2,3)4/h6-7,13H,5,8-12H2,1-4H3,(H,20,21)
InChIKeyOXEJHVUKNJYOIB-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.61
Rot. Bonds6

About 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid

2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid (PubChem CID 129008381) has the molecular formula C17H28N2O4S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid
PubChem CID129008381
Molecular FormulaC17H28N2O4S2
Molecular Weight388.56 g/mol
Exact Mass388.15
IUPAC Name2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)s2)CC1
InChIInChI=1S/C17H28N2O4S2/c1-5-18(12-15(20)21)13-8-10-19(11-9-13)25(22,23)16-7-6-14(24-16)17(2,3)4/h6-7,13H,5,8-12H2,1-4H3,(H,20,21)
InChIKeyOXEJHVUKNJYOIB-UHFFFAOYSA-N
XLogP2.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
[1-(5-tert-butylthiophen-2-yl)sulfonylpyrrolidin-3-yl]methanamine
CID 119972118
2-[[1-(2-chloro-5-methoxyphenyl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid;hydrochloride
CID 129004445
2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
CID 128997282
2-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-4-yl]acetic acid
CID 78980451
1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959754
1-(5-tert-butylthiophen-2-yl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963456
3-[1-(5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propanoic acid
CID 62215968
2-[5-(4-methylazepan-1-yl)sulfonylthiophen-2-yl]acetic acid
CID 63624288
1-(5-ethylthiophen-2-yl)sulfonyl-4-methylpiperidine
CID 110755253
1-[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine
CID 119984524
1-[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984523

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid?
The IUPAC name of 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid (CID 129008381) is 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CCN(S(=O)(=O)c2ccc(C(C)(C)C)s2)CC1.
What is the InChIKey of 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid?
The InChIKey is OXEJHVUKNJYOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S2/c1-5-18(12-15(20)21)13-8-10-19(11-9-13)25(22,23)16-7-6-14(24-16)17(2,3)4/h6-7,13H,5,8-12H2,1-4H3,(H,20,21).
What are the key properties of 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid?
2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid has a molecular weight of 388.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-tert-butylthiophen-2-yl)sulfonylpiperidin-4-yl]-ethylamino]acetic acid is sourced from PubChem (CID 129008381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).