benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate

C24H23NO7S — CID 139746707

IUPACbenzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCc2ccccc2)C(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23NO7S/c1-16-7-10-19(11-8-16)33(28,29)25-22(24(27)30-14-17-5-3-2-4-6-17)23(26)18-9-12-20-21(13-18)32-15-31-20/h2-13,22-23,25-26H,14-15H2,1H3
InChIKeyOKIQPUJIELWZII-UHFFFAOYSA-N
MW469.52 g/mol
LogP2.85
Rot. Bonds8

About benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate

benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 139746707) has the molecular formula C24H23NO7S and a molecular weight of 469.52 g/mol. Its IUPAC name is benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID139746707
Molecular FormulaC24H23NO7S
Molecular Weight469.52 g/mol
Exact Mass469.12
IUPAC Namebenzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCc1ccc(S(=O)(=O)NC(C(=O)OCc2ccccc2)C(O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C24H23NO7S/c1-16-7-10-19(11-8-16)33(28,29)25-22(24(27)30-14-17-5-3-2-4-6-17)23(26)18-9-12-20-21(13-18)32-15-31-20/h2-13,22-23,25-26H,14-15H2,1H3
InChIKeyOKIQPUJIELWZII-UHFFFAOYSA-N
XLogP2.85
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 139746699
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 55483478
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2530360
N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 102467572
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
N-[(S)-1,3-benzodioxol-5-yl(furan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 134950960
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
(2S)-2-(benzenesulfonamido)-N-(1,3-benzodioxol-5-ylmethyl)-3-methylbutanamide
CID 25488693

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 139746707) is benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)NC(C(=O)OCc2ccccc2)C(O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is OKIQPUJIELWZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO7S/c1-16-7-10-19(11-8-16)33(28,29)25-22(24(27)30-14-17-5-3-2-4-6-17)23(26)18-9-12-20-21(13-18)32-15-31-20/h2-13,22-23,25-26H,14-15H2,1H3.
What are the key properties of benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate?
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 469.52 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 139746707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).