2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid

C23H20ClN3O5S2 — CID 18376108

IUPAC2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C23H20ClN3O5S2/c24-21-9-10-23(33-21)34(30,31)26(15-18-3-1-4-20(13-18)32-16-22(28)29)14-17-5-7-19(8-6-17)27-12-2-11-25-27/h1-13H,14-16H2,(H,28,29)
InChIKeyCRMQGMKQUUIFTH-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.44
Rot. Bonds10

About 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid

2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid (PubChem CID 18376108) has the molecular formula C23H20ClN3O5S2 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid
PubChem CID18376108
Molecular FormulaC23H20ClN3O5S2
Molecular Weight518.02 g/mol
Exact Mass517.05
IUPAC Name2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C23H20ClN3O5S2/c24-21-9-10-23(33-21)34(30,31)26(15-18-3-1-4-20(13-18)32-16-22(28)29)14-17-5-7-19(8-6-17)27-12-2-11-25-27/h1-13H,14-16H2,(H,28,29)
InChIKeyCRMQGMKQUUIFTH-UHFFFAOYSA-N
XLogP4.44
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid (CID 18376108) is 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is CRMQGMKQUUIFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S2/c24-21-9-10-23(33-21)34(30,31)26(15-18-3-1-4-20(13-18)32-16-22(28)29)14-17-5-7-19(8-6-17)27-12-2-11-25-27/h1-13H,14-16H2,(H,28,29).
What are the key properties of 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 518.02 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(5-chlorothiophen-2-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 18376108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).