2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid

C15H19ClN4O4S — CID 122070354

IUPAC2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NS(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
InChIInChI=1S/C15H19ClN4O4S/c1-2-20(8-13(21)22)10-5-9(6-10)19-25(23,24)12-7-18-15-14(12)11(16)3-4-17-15/h3-4,7,9-10,19H,2,5-6,8H2,1H3,(H,17,18)(H,21,22)
InChIKeyUKKAVPHMFPBSGF-UHFFFAOYSA-N
MW386.86 g/mol
LogP1.43
Rot. Bonds7

About 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122070354) has the molecular formula C15H19ClN4O4S and a molecular weight of 386.86 g/mol. Its IUPAC name is 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122070354
Molecular FormulaC15H19ClN4O4S
Molecular Weight386.86 g/mol
Exact Mass386.08
IUPAC Name2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NS(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1
InChIInChI=1S/C15H19ClN4O4S/c1-2-20(8-13(21)22)10-5-9(6-10)19-25(23,24)12-7-18-15-14(12)11(16)3-4-17-15/h3-4,7,9-10,19H,2,5-6,8H2,1H3,(H,17,18)(H,21,22)
InChIKeyUKKAVPHMFPBSGF-UHFFFAOYSA-N
XLogP1.43
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[ethyl-[3-[(4-fluoro-1H-indol-3-yl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070394
2-[[3-[(3-chloro-2-pyridinyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122062041
2-[[3-[(2,5-dimethyl-3-nitrophenyl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid
CID 122070388
2-[ethyl-[3-[(3-phenylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070489
2-[ethyl-[3-[[2-methoxy-5-(methoxymethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070476
2-[[3-(1,3-benzodioxol-5-ylsulfonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122070358
2-[ethyl-[3-[(2-methyl-4-pyridinyl)amino]cyclobutyl]amino]acetic acid
CID 122061757
2-[ethyl-[3-(2-methylsulfonylanilino)cyclobutyl]amino]acetic acid
CID 122062146
2-[[3-[(5-tert-butylpyridine-2-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122111308
2-[[3-[(4-tert-butylpyrimidin-2-yl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122061674
2-[[3-[(2-chloro-4-fluorophenyl)sulfonylamino]cyclobutyl]-(cyclopropylmethyl)amino]acetic acid
CID 122071775
2-[ethyl-[3-[[3-methyl-4-(trifluoromethyl)phenyl]sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070515

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid (CID 122070354) is 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NS(=O)(=O)c2c[nH]c3nccc(Cl)c23)C1.
What is the InChIKey of 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is UKKAVPHMFPBSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O4S/c1-2-20(8-13(21)22)10-5-9(6-10)19-25(23,24)12-7-18-15-14(12)11(16)3-4-17-15/h3-4,7,9-10,19H,2,5-6,8H2,1H3,(H,17,18)(H,21,22).
What are the key properties of 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 386.86 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)sulfonylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122070354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).