methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate

C24H26FN3O6S — CID 155540489

IUPACmethyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C24H26FN3O6S/c1-24(2,23(31)34-4)35(32,33)18-11-7-16(8-12-18)20(14-29)26-22(30)21-13-19(27-28(21)3)15-5-9-17(25)10-6-15/h5-13,20,29H,14H2,1-4H3,(H,26,30)/t20-/m1/s1
InChIKeyBHFDKPLHRMSWOU-HXUWFJFHSA-N
MW503.55 g/mol
LogP2.41
Rot. Bonds8

About methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate

methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate (PubChem CID 155540489) has the molecular formula C24H26FN3O6S and a molecular weight of 503.55 g/mol. Its IUPAC name is methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
PubChem CID155540489
Molecular FormulaC24H26FN3O6S
Molecular Weight503.55 g/mol
Exact Mass503.15
IUPAC Namemethyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIInChI=1S/C24H26FN3O6S/c1-24(2,23(31)34-4)35(32,33)18-11-7-16(8-12-18)20(14-29)26-22(30)21-13-19(27-28(21)3)15-5-9-17(25)10-6-15/h5-13,20,29H,14H2,1-4H3,(H,26,30)/t20-/m1/s1
InChIKeyBHFDKPLHRMSWOU-HXUWFJFHSA-N
XLogP2.41
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate (CID 155540489) is methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate is COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1.
What is the InChIKey of methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
The InChIKey is BHFDKPLHRMSWOU-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN3O6S/c1-24(2,23(31)34-4)35(32,33)18-11-7-16(8-12-18)20(14-29)26-22(30)21-13-19(27-28(21)3)15-5-9-17(25)10-6-15/h5-13,20,29H,14H2,1-4H3,(H,26,30)/t20-/m1/s1.
What are the key properties of methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate?
methyl 2-[4-[(1S)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate has a molecular weight of 503.55 g/mol, XLogP of 2.41, 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)-1-[[3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl]amino]-2-hydroxyethyl]phenyl]sulfonyl-2-methylpropanoate is sourced from PubChem (CID 155540489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).