propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

C24H27N3O5S — CID 142427698

IUPACpropan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C24H27N3O5S/c1-16(2)32-23(28)15-33(30,31)20-12-10-18(11-13-20)17(3)25-24(29)22-14-21(26-27(22)4)19-8-6-5-7-9-19/h5-14,16-17H,15H2,1-4H3,(H,25,29)/t17-/m1/s1
InChIKeyPKFBPTMGMIMRAN-QGZVFWFLSA-N
MW469.56 g/mol
LogP3.30
Rot. Bonds8

About propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate

propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (PubChem CID 142427698) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
PubChem CID142427698
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namepropan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate
SMILESCC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C24H27N3O5S/c1-16(2)32-23(28)15-33(30,31)20-12-10-18(11-13-20)17(3)25-24(29)22-14-21(26-27(22)4)19-8-6-5-7-9-19/h5-14,16-17H,15H2,1-4H3,(H,25,29)/t17-/m1/s1
InChIKeyPKFBPTMGMIMRAN-QGZVFWFLSA-N
XLogP3.30
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The IUPAC name of propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate (CID 142427698) is propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate.
What is the SMILES notation for propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The canonical SMILES for propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1.
What is the InChIKey of propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
The InChIKey is PKFBPTMGMIMRAN-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-16(2)32-23(28)15-33(30,31)20-12-10-18(11-13-20)17(3)25-24(29)22-14-21(26-27(22)4)19-8-6-5-7-9-19/h5-14,16-17H,15H2,1-4H3,(H,25,29)/t17-/m1/s1.
What are the key properties of propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate?
propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate has a molecular weight of 469.56 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetate is sourced from PubChem (CID 142427698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).