3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

C24H30N4O6S — CID 140540583

IUPAC3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)COC)c2)n1
InChIInChI=1S/C24H30N4O6S/c1-6-28-12-11-23(26-28)25-24(29)18-13-20(33-17(2)16-32-5)15-21(14-18)34-19-7-9-22(10-8-19)35(30,31)27(3)4/h7-15,17H,6,16H2,1-5H3,(H,25,26,29)/t17-/m0/s1
InChIKeyYUUCBEMTUWVSIS-KRWDZBQOSA-N
MW502.59 g/mol
LogP3.61
Rot. Bonds11

About 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide

3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (PubChem CID 140540583) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
PubChem CID140540583
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
SMILESCCn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)COC)c2)n1
InChIInChI=1S/C24H30N4O6S/c1-6-28-12-11-23(26-28)25-24(29)18-13-20(33-17(2)16-32-5)15-21(14-18)34-19-7-9-22(10-8-19)35(30,31)27(3)4/h7-15,17H,6,16H2,1-5H3,(H,25,26,29)/t17-/m0/s1
InChIKeyYUUCBEMTUWVSIS-KRWDZBQOSA-N
XLogP3.61
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The IUPAC name of 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide (CID 140540583) is 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide.
What is the SMILES notation for 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The canonical SMILES for 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is CCn1ccc(NC(=O)c2cc(Oc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@@H](C)COC)c2)n1.
What is the InChIKey of 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
The InChIKey is YUUCBEMTUWVSIS-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-6-28-12-11-23(26-28)25-24(29)18-13-20(33-17(2)16-32-5)15-21(14-18)34-19-7-9-22(10-8-19)35(30,31)27(3)4/h7-15,17H,6,16H2,1-5H3,(H,25,26,29)/t17-/m0/s1.
What are the key properties of 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide?
3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide has a molecular weight of 502.59 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylsulfamoyl)phenoxy]-N-(1-ethylpyrazol-3-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide is sourced from PubChem (CID 140540583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).