2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid

C15H20N2O6S — CID 122070358

IUPAC2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NS(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H20N2O6S/c1-2-17(8-15(18)19)11-5-10(6-11)16-24(20,21)12-3-4-13-14(7-12)23-9-22-13/h3-4,7,10-11,16H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyRFFYNEHRPHGONC-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.63
Rot. Bonds7

About 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid

2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid (PubChem CID 122070358) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
PubChem CID122070358
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NS(=O)(=O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H20N2O6S/c1-2-17(8-15(18)19)11-5-10(6-11)16-24(20,21)12-3-4-13-14(7-12)23-9-22-13/h3-4,7,10-11,16H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyRFFYNEHRPHGONC-UHFFFAOYSA-N
XLogP0.63
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[ethyl-[3-[[3-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070515
2-[ethyl-[3-[(3-phenylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070489
2-[[3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 128993619
2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089238
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
2-[[3-[(3-amino-5-methyl-1,2-oxazol-4-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070459
2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070388
2-[cyclopropylmethyl-[3-[(3-methyl-4-nitrophenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122071861
N-piperidin-4-yl-1,3-benzodioxole-5-sulfonamide
CID 28811020
2-(1,3-benzodioxol-5-ylsulfonylamino)acetate
CID 7744996
N-(2-methylpiperidin-4-yl)-1,3-benzodioxole-5-sulfonamide;hydrochloride
CID 120585680
2-[[3-(cyclobutylmethylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070345

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid (CID 122070358) is 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NS(=O)(=O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid?
The InChIKey is RFFYNEHRPHGONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-2-17(8-15(18)19)11-5-10(6-11)16-24(20,21)12-3-4-13-14(7-12)23-9-22-13/h3-4,7,10-11,16H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid?
2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid has a molecular weight of 356.40 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122070358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).