ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate

C16H22ClN3O5S — CID 54257926

IUPACethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)C1C(C)=NN(C)[C@H]1Cl
InChIInChI=1S/C16H22ClN3O5S/c1-4-25-16(22)13(9-11-5-7-12(21)8-6-11)19-26(23,24)14-10(2)18-20(3)15(14)17/h5-8,13-15,19,21H,4,9H2,1-3H3/t13?,14?,15-/m1/s1
InChIKeyRBJLMKBUIWUCIE-YMAMQOFZSA-N
MW403.89 g/mol
LogP1.04
Rot. Bonds7

About ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate

ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 54257926) has the molecular formula C16H22ClN3O5S and a molecular weight of 403.89 g/mol. Its IUPAC name is ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate
PubChem CID54257926
Molecular FormulaC16H22ClN3O5S
Molecular Weight403.89 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)C1C(C)=NN(C)[C@H]1Cl
InChIInChI=1S/C16H22ClN3O5S/c1-4-25-16(22)13(9-11-5-7-12(21)8-6-11)19-26(23,24)14-10(2)18-20(3)15(14)17/h5-8,13-15,19,21H,4,9H2,1-3H3/t13?,14?,15-/m1/s1
InChIKeyRBJLMKBUIWUCIE-YMAMQOFZSA-N
XLogP1.04
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate (CID 54257926) is ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)C(Cc1ccc(O)cc1)NS(=O)(=O)C1C(C)=NN(C)[C@H]1Cl.
What is the InChIKey of ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is RBJLMKBUIWUCIE-YMAMQOFZSA-N. The full InChI is InChI=1S/C16H22ClN3O5S/c1-4-25-16(22)13(9-11-5-7-12(21)8-6-11)19-26(23,24)14-10(2)18-20(3)15(14)17/h5-8,13-15,19,21H,4,9H2,1-3H3/t13?,14?,15-/m1/s1.
What are the key properties of ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate?
ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 403.89 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(3S)-3-chloro-2,5-dimethyl-3,4-dihydropyrazol-4-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 54257926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).