2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride

C22H21ClN4O5S2 — CID 69291192

IUPAC2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C22H20N4O5S2.ClH/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26;/h1-13H,14-16H2,(H,27,28);1H
InChIKeyIPNOSDBTCGCLJS-UHFFFAOYSA-N
MW521.02 g/mol
LogP3.61
Rot. Bonds10

About 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride

2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride (PubChem CID 69291192) has the molecular formula C22H21ClN4O5S2 and a molecular weight of 521.02 g/mol. Its IUPAC name is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
PubChem CID69291192
Molecular FormulaC22H21ClN4O5S2
Molecular Weight521.02 g/mol
Exact Mass520.06
IUPAC Name2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1
InChIInChI=1S/C22H20N4O5S2.ClH/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26;/h1-13H,14-16H2,(H,27,28);1H
InChIKeyIPNOSDBTCGCLJS-UHFFFAOYSA-N
XLogP3.61
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride (CID 69291192) is 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride is Cl.O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2nccs2)c1.
What is the InChIKey of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?
The InChIKey is IPNOSDBTCGCLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O5S2.ClH/c27-21(28)16-31-20-4-1-3-18(13-20)15-25(33(29,30)22-23-10-12-32-22)14-17-5-7-19(8-6-17)26-11-2-9-24-26;/h1-13H,14-16H2,(H,27,28);1H.
What are the key properties of 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride?
2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 521.02 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(4-pyrazol-1-ylphenyl)methyl-(1,3-thiazol-2-ylsulfonyl)amino]methyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 69291192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).