methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C22H23N3O6S — CID 142427648

IUPACmethyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C22H23N3O6S/c1-25-20(12-18(24-25)15-6-4-3-5-7-15)22(28)23-19(13-26)16-8-10-17(11-9-16)32(29,30)14-21(27)31-2/h3-12,19,26H,13-14H2,1-2H3,(H,23,28)/t19-/m1/s1
InChIKeyCZKJTHJSBGCUGF-LJQANCHMSA-N
MW457.51 g/mol
LogP1.50
Rot. Bonds8

About methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427648) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427648
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namemethyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C22H23N3O6S/c1-25-20(12-18(24-25)15-6-4-3-5-7-15)22(28)23-19(13-26)16-8-10-17(11-9-16)32(29,30)14-21(27)31-2/h3-12,19,26H,13-14H2,1-2H3,(H,23,28)/t19-/m1/s1
InChIKeyCZKJTHJSBGCUGF-LJQANCHMSA-N
XLogP1.50
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
N-[1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 155554240
US11304929, Example 02-011
CID 142427698
US11304929, Example 10-007
CID 142427703
US11304929, Example 10-003
CID 142427707
US11304929, Example 08-001
CID 142427713
US11304929, Example 10-002
CID 142427744
US11304929, Example 08-002
CID 142427753
US11304929, Example 10-006
CID 142427764
US11304929, Example 10-005
CID 142427805
US11304929, Example 08-003
CID 142427838

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427648) is methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccccc3)nn2C)cc1.
What is the InChIKey of methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is CZKJTHJSBGCUGF-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-25-20(12-18(24-25)15-6-4-3-5-7-15)22(28)23-19(13-26)16-8-10-17(11-9-16)32(29,30)14-21(27)31-2/h3-12,19,26H,13-14H2,1-2H3,(H,23,28)/t19-/m1/s1.
What are the key properties of methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 457.51 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1S)-2-hydroxy-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).