3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide

C21H23N3O6S — CID 66921241

IUPAC3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESCCC(OC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C21H23N3O6S/c1-4-20(28-2)30-17-12-14(21(25)23-19-9-10-22-24-19)11-16(13-17)29-15-5-7-18(8-6-15)31(3,26)27/h5-13,20H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyMJQRJEKXTMGTET-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.62
Rot. Bonds9

About 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide

3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide (PubChem CID 66921241) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound Name3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide
PubChem CID66921241
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide
SMILESCCC(OC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn[nH]2)c1
InChIInChI=1S/C21H23N3O6S/c1-4-20(28-2)30-17-12-14(21(25)23-19-9-10-22-24-19)11-16(13-17)29-15-5-7-18(8-6-15)31(3,26)27/h5-13,20H,4H2,1-3H3,(H2,22,23,24,25)
InChIKeyMJQRJEKXTMGTET-UHFFFAOYSA-N
XLogP3.62
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 87205538
3-methylsulfonyl-N-(1H-pyrazol-5-yl)benzamide
CID 60580034
methyl 3-[(2S)-butan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 58133645
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(2H-triazol-4-yl)benzamide
CID 23093083
3-(1-hydroxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 23093084
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)benzamide
CID 11662060
N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxybutan-2-yloxy)-5-(4-methylsulfonylphenoxy)benzamide
CID 10458860
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
methyl 3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzoate
CID 59649315
N-(5-methyl-2-pyridinyl)-3-(4-methylsulfonylphenoxy)-5-propan-2-yloxybenzamide
CID 73350645
3-(1-hydroxy-3-methylbutan-2-yl)oxy-5-(4-methylsulfonylphenoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 23093081
N-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 59514368

Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide (CID 66921241) is 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide is CCC(OC)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn[nH]2)c1.
What is the InChIKey of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide?
The InChIKey is MJQRJEKXTMGTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-4-20(28-2)30-17-12-14(21(25)23-19-9-10-22-24-19)11-16(13-17)29-15-5-7-18(8-6-15)31(3,26)27/h5-13,20H,4H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide?
3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide has a molecular weight of 445.50 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropoxy)-5-(4-methylsulfonylphenoxy)-N-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 66921241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).