methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate

C25H33NO7S — CID 69451351

IUPACmethyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H33NO7S/c1-17(2)22(24(28)33-25(3,4)5)26(16-18-8-10-19(11-9-18)23(27)32-7)34(29,30)21-14-12-20(31-6)13-15-21/h8-15,17,22H,16H2,1-7H3
InChIKeyXURGWJVUMMWDOS-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.04
Rot. Bonds9

About methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate

methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate (PubChem CID 69451351) has the molecular formula C25H33NO7S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
PubChem CID69451351
Molecular FormulaC25H33NO7S
Molecular Weight491.61 g/mol
Exact Mass491.20
IUPAC Namemethyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H33NO7S/c1-17(2)22(24(28)33-25(3,4)5)26(16-18-8-10-19(11-9-18)23(27)32-7)34(29,30)21-14-12-20(31-6)13-15-21/h8-15,17,22H,16H2,1-7H3
InChIKeyXURGWJVUMMWDOS-UHFFFAOYSA-N
XLogP4.04
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 69449216
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate
CID 175237743
(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
4-[1-cyclopropylethyl-[(4-methoxyphenyl)methyl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43063392
(2R)-N-(111C)methoxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 10971531
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
(2R)-N-[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide
CID 22859998
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate (CID 69451351) is methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate?
The InChIKey is XURGWJVUMMWDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO7S/c1-17(2)22(24(28)33-25(3,4)5)26(16-18-8-10-19(11-9-18)23(27)32-7)34(29,30)21-14-12-20(31-6)13-15-21/h8-15,17,22H,16H2,1-7H3.
What are the key properties of methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate?
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate has a molecular weight of 491.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 69451351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).