3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide

C21H23N3O6S — CID 11525116

IUPAC3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t14-/m0/s1
InChIKeyRIIDAVMUCMIWKP-AWEZNQCLSA-N
MW445.50 g/mol
LogP2.63
Rot. Bonds8

About 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide

3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide (PubChem CID 11525116) has the molecular formula C21H23N3O6S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
PubChem CID11525116
Molecular FormulaC21H23N3O6S
Molecular Weight445.50 g/mol
Exact Mass445.13
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide
SMILESC[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIInChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t14-/m0/s1
InChIKeyRIIDAVMUCMIWKP-AWEZNQCLSA-N
XLogP2.63
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

MK-0941 free base
CID 25235801
N-[1-[[ethoxy(methyl)phosphoryl]methyl]pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 59649377
N-[1-(dimethylphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 59649405
N-[1-(diethoxyphosphorylmethyl)pyrazol-3-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 59649458
Mk-0941
CID 25235800
3-(4-cyclopropylsulfonylphenoxy)-N-(1,5-dimethylpyrazol-3-yl)-5-(3-methylbut-2-enoxy)benzamide
CID 70681394
3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 70681408
N-(1,5-dimethylpyrazol-3-yl)-3-[4-[(3S)-3-fluoropyrrolidin-1-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
CID 70685619
N-(1,5-dimethylpyrazol-3-yl)-3-[4-(4-methoxypiperidin-1-yl)sulfonylphenoxy]-5-(3-methylbut-2-enoxy)benzamide
CID 70685620
3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-(4-morpholin-4-ylsulfonylphenoxy)benzamide
CID 70689790
3-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)-5-[4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenoxy]benzamide
CID 70689814
3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylphenoxy]-5-(3-methylbut-2-enoxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 70691949

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide (CID 11525116) is 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide is C[C@@H](CO)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
The InChIKey is RIIDAVMUCMIWKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O6S/c1-14(13-25)29-17-10-15(21(26)22-20-8-9-24(2)23-20)11-18(12-17)30-16-4-6-19(7-5-16)31(3,27)28/h4-12,14,25H,13H2,1-3H3,(H,22,23,26)/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide?
3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide has a molecular weight of 445.50 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-(4-methylsulfonylphenoxy)benzamide is sourced from PubChem (CID 11525116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).