methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate

C22H29NO7S — CID 138518617

IUPACmethyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate
SMILESCCC(O)CCc1cc(C(C)(C)O)ccc1NS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C22H29NO7S/c1-5-16(24)8-6-14-12-15(22(2,3)27)7-10-19(14)23-31(28,29)17-9-11-20(25)18(13-17)21(26)30-4/h7,9-13,16,23-25,27H,5-6,8H2,1-4H3
InChIKeyKWIBTNFHOSOVQN-UHFFFAOYSA-N
MW451.54 g/mol
LogP2.91
Rot. Bonds9

About methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate

methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate (PubChem CID 138518617) has the molecular formula C22H29NO7S and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate
PubChem CID138518617
Molecular FormulaC22H29NO7S
Molecular Weight451.54 g/mol
Exact Mass451.17
IUPAC Namemethyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate
SMILESCCC(O)CCc1cc(C(C)(C)O)ccc1NS(=O)(=O)c1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C22H29NO7S/c1-5-16(24)8-6-14-12-15(22(2,3)27)7-10-19(14)23-31(28,29)17-9-11-20(25)18(13-17)21(26)30-4/h7,9-13,16,23-25,27H,5-6,8H2,1-4H3
InChIKeyKWIBTNFHOSOVQN-UHFFFAOYSA-N
XLogP2.91
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate with MolForge

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Related Compounds

3-acetyl-N-[2-(3-cyclobutyl-3-hydroxypropyl)-4-ethylphenyl]-4-hydroxybenzenesulfonamide
CID 157390492
methyl 2-hydroxy-5-[(5-pentan-2-yl-1H-pyrazol-3-yl)sulfamoyl]benzoate
CID 71852019
methyl 5-[(2,5-diethoxy-4-morpholin-4-ylphenyl)sulfamoyl]-2-hydroxybenzoate
CID 55879787
methyl 5-(hex-1-yn-3-ylsulfamoyl)-2-hydroxybenzoate
CID 106225511
methyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-[[5-[(4-tert-butylphenyl)sulfonylamino]-2-hydroxy-3-methoxycarbonylphenyl]methyl]-2-hydroxybenzoate
CID 25230924
2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
CID 55878671
methyl 2-hydroxy-5-methoxysulfonylbenzoate
CID 131860467
2-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]-3,4,5-trimethoxybenzoic acid
CID 55894761
4-acetyl-N-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]benzenesulfonamide
CID 3449144
methyl 2-[(4-cyanophenyl)sulfonylamino]-4-(trifluoromethyl)benzoate
CID 151445715
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] 2-hydroxy-5-[(2-methoxyphenyl)sulfamoyl]benzoate
CID 25376274
methyl 2-(pentan-3-ylamino)-5-sulfamoylbenzoate
CID 47146282

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate (CID 138518617) is methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate is CCC(O)CCc1cc(C(C)(C)O)ccc1NS(=O)(=O)c1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is KWIBTNFHOSOVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO7S/c1-5-16(24)8-6-14-12-15(22(2,3)27)7-10-19(14)23-31(28,29)17-9-11-20(25)18(13-17)21(26)30-4/h7,9-13,16,23-25,27H,5-6,8H2,1-4H3.
What are the key properties of methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate?
methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 451.54 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[[2-(3-hydroxypentyl)-4-(2-hydroxypropan-2-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 138518617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).