2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C22H21ClN4O5S — CID 66717343

IUPAC2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3o2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C22H20N4O5S.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H
InChIKeyNEQCOVNZTNLVCD-UHFFFAOYSA-N
MW488.95 g/mol
LogP3.53
Rot. Bonds9

About 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 66717343) has the molecular formula C22H21ClN4O5S and a molecular weight of 488.95 g/mol. Its IUPAC name is 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID66717343
Molecular FormulaC22H21ClN4O5S
Molecular Weight488.95 g/mol
Exact Mass488.09
IUPAC Name2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3o2)S(=O)(=O)c2cccnc2)n1
InChIInChI=1S/C22H20N4O5S.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H
InChIKeyNEQCOVNZTNLVCD-UHFFFAOYSA-N
XLogP3.53
TPSA125.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 66717343) is 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is Cl.O=C(O)CNc1cccc(CN(Cc2cc3ccccc3o2)S(=O)(=O)c2cccnc2)n1.
What is the InChIKey of 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is NEQCOVNZTNLVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S.ClH/c27-22(28)13-24-21-9-3-6-17(25-21)14-26(32(29,30)19-7-4-10-23-12-19)15-18-11-16-5-1-2-8-20(16)31-18;/h1-12H,13-15H2,(H,24,25)(H,27,28);1H.
What are the key properties of 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 488.95 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[1-benzofuran-2-ylmethyl(pyridin-3-ylsulfonyl)amino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 66717343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).