methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate

C23H30N2O6S — CID 69449216

IUPACmethyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H30N2O6S/c1-16(2)20(22(27)31-23(3,4)5)25(15-17-8-7-13-24-14-17)32(28,29)19-11-9-18(10-12-19)21(26)30-6/h7-14,16,20H,15H2,1-6H3
InChIKeyINGOKOGQVQSQNM-UHFFFAOYSA-N
MW462.57 g/mol
LogP3.43
Rot. Bonds8

About methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate

methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 69449216) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
PubChem CID69449216
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Namemethyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H30N2O6S/c1-16(2)20(22(27)31-23(3,4)5)25(15-17-8-7-13-24-14-17)32(28,29)19-11-9-18(10-12-19)21(26)30-6/h7-14,16,20H,15H2,1-6H3
InChIKeyINGOKOGQVQSQNM-UHFFFAOYSA-N
XLogP3.43
TPSA102.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
(2R)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-N-oxobutanamide
CID 23585918
(2R)-N-hydroxy-2-[(4-hydroxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 91799153
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
(2R)-2-[[4-(dimethylamino)phenyl]sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanoic acid
CID 23657693
4-(hydroxymethyl)-N-(1-hydroxy-4-methyl-2-oxopentan-3-yl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 163928939
(2R)-2-[(4-ethoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-N-hydroxy-3-methylbutanamide;hydrochloride
CID 22856296
(2R)-N-[(2,4-dimethoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859996

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate (CID 69449216) is methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(Cc2cccnc2)C(C(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The InChIKey is INGOKOGQVQSQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-16(2)20(22(27)31-23(3,4)5)25(15-17-8-7-13-24-14-17)32(28,29)19-11-9-18(10-12-19)21(26)30-6/h7-14,16,20H,15H2,1-6H3.
What are the key properties of methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate has a molecular weight of 462.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 69449216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).