methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate

C20H25NO5S — CID 69173374

IUPACmethyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(CCC(CO)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C20H25NO5S/c1-21(27(3,24)25)19-12-15(11-18(13-19)20(23)26-2)9-10-17(14-22)16-7-5-4-6-8-16/h4-8,11-13,17,22H,9-10,14H2,1-3H3
InChIKeyPWLXIYAIVQWGGC-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.58
Rot. Bonds8

About methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate

methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate (PubChem CID 69173374) has the molecular formula C20H25NO5S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate
PubChem CID69173374
Molecular FormulaC20H25NO5S
Molecular Weight391.49 g/mol
Exact Mass391.15
IUPAC Namemethyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate
SMILESCOC(=O)c1cc(CCC(CO)c2ccccc2)cc(N(C)S(C)(=O)=O)c1
InChIInChI=1S/C20H25NO5S/c1-21(27(3,24)25)19-12-15(11-18(13-19)20(23)26-2)9-10-17(14-22)16-7-5-4-6-8-16/h4-8,11-13,17,22H,9-10,14H2,1-3H3
InChIKeyPWLXIYAIVQWGGC-UHFFFAOYSA-N
XLogP2.58
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-butan-2-yl-5-[methyl(methylsulfonyl)amino]benzoate
CID 123997896
methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
CID 160521165
methyl 3-(azidomethyl)-5-[methyl(methylsulfonyl)amino]benzoate
CID 86647414
methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
CID 158197872
tert-butyl 3-[[(2S)-2-amino-3-phenylpropanoyl]oxymethyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 141150302
methyl 3-[[[(2R,3S)-2-hydroxy-3-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]-4-phenylbutyl]amino]methyl]-5-methoxybenzoate
CID 59569987
methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
CID 10451906
3-methoxycarbonyl-5-[methyl-(4-phenylmethoxyphenyl)sulfonylamino]benzoic acid
CID 58880278
methyl 3-(1-hydroxy-3-phenylpropyl)benzoate
CID 54312019
1-N-[2-hydroxy-2-(hydroxymethyl)-3-phenylmethoxypropyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 44557198
dimethyl 5-[(2-hydroxy-1-phenylethyl)amino]benzene-1,3-dicarboxylate
CID 102027168
methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
CID 10367087

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate?
The IUPAC name of methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate (CID 69173374) is methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate.
What is the SMILES notation for methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate?
The canonical SMILES for methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate is COC(=O)c1cc(CCC(CO)c2ccccc2)cc(N(C)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate?
The InChIKey is PWLXIYAIVQWGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S/c1-21(27(3,24)25)19-12-15(11-18(13-19)20(23)26-2)9-10-17(14-22)16-7-5-4-6-8-16/h4-8,11-13,17,22H,9-10,14H2,1-3H3.
What are the key properties of methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate?
methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate has a molecular weight of 391.49 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-3-phenylbutyl)-5-[methyl(methylsulfonyl)amino]benzoate is sourced from PubChem (CID 69173374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).